seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
MGSDKIHHHHHHENLYFQGKVEYIEDPSWSKVQVKSALVIGVSDFVPILSFRNEKNEIVGYDIDIFTELCRRLGIHPIFYPIQWAQKEILLNTGVIDCIASGFSVTEERKQHYRMCTPYLQNAKIVVTLAGRGYQTLAQLQNRTIAVEADTAGDEALLNVEALKDHVIIKAMATIDQLYEALDSGTCDAIVVDLIYSLDTLDKNPQYSIINEAISTEYYTFAFRQADASLVAKIESVLAEMNEDETIPNFSRKWFGSNLSILNVRF | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 0.006 | 8.221848 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | 1.099965 |
EGGDFVVGMVTDSGDIDDKSFNQQVWEGISRFAQENNAKCKYVTASTDAEYVPSLSAFADENMGLVVACGSFLVEAVIETSARFPKQKFLVIDAVVQDRDNVVSAVFGQNEGSFLVGVAAALKAKEAGKSAVGFIVGMELGMMPLFEAGFEAGVKAVDPDIQVVVEVANTFSDPQKGQALAAKLYDSGVNVIFQVAGGTGNGVIKEARDRRLNGQDVWVIGVDRDQYMDGVYDGSKSVVLTSMVKRADVAAERISKMAYDGSFPGGQSIMFGLEDKAVGIPEENPNLSSAVMEKIRSFEEKIVSKEIVVPVRSARMMN | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N | 0.071 | 7.148742 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0.412019 |
EGGDFVVGMVTDSGDIDDKSFNQQVWEGISRFAQENNAKCKYVTASTDAEYVPSLSAFADENMGLVVACGSFLVEAVIETSARFPKQKFLVIDAVVQDRDNVVSAVFGQNEGSFLVGVAAALKAKEAGKSAVGFIVGMELGMMPLFEAGFEAGVKAVDPDIQVVVEVANTFSDPQKGQALAAKLYDSGVNVIFQVAGGTGNGVIKEARDRRLNGQDVWVIGVDRDQYMDGVYDGSKSVVLTSMVKRADVAAERISKMAYDGSFPGGQSIMFGLEDKAVGIPEENPNLSSAVMEKIRSFEEKIVSKEIVVPVRSARMMN | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O | 0.21 | 6.677781 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0.110096 |
EGGDFVVGMVTDSGDIDDKSFNQQVWEGISRFAQENNAKCKYVTASTDAEYVPSLSAFADENMGLVVACGSFLVEAVIETSARFPKQKFLVIDAVVQDRDNVVSAVFGQNEGSFLVGVAAALKAKEAGKSAVGFIVGMELGMMPLFEAGFEAGVKAVDPDIQVVVEVANTFSDPQKGQALAAKLYDSGVNVIFQVAGGTGNGVIKEARDRRLNGQDVWVIGVDRDQYMDGVYDGSKSVVLTSMVKRADVAAERISKMAYDGSFPGGQSIMFGLEDKAVGIPEENPNLSSAVMEKIRSFEEKIVSKEIVVPVRSARMMN | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 0.27 | 6.568636 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0.040126 |
MNFMLNQPHSVSESPGKTVTISCTRSSGNIDSNYVQWYQQRPGSAPITVIYEDNQRPSGVPDRFAGSIDRSSNSASLTISGLKTEDEADYYCQSYDARNVVFGGGTRLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAPTECS | CCN(CC)c1ccc2c(c1)OC(=O)C=C2C | 20.299999 | 4.692504 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | -1.162623 |
QVQLVESEAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGTIPIFGTADYAQEFQGRVTITTDESTSTAYMELSGLRSEDTAVYYCVLLGTTMVTGHYFDYWGQGTLVTVSSGILGSGGGGSGGGGSGGGGSNFMLTQPPSASGTPGQSVTISCSGSGSNIGNNKVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAISGLQSEDEADYYCAAWDDGLSGYVFGTGTKLTVLAASGADHHHHHH | Cc1ccc(cc1)S(=O)(=O)N(C)CC(=O)N2CCN(CC2)c3ccccn3 | 0.00063 | 9.20066 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1 | 1.72746 |
SMEQVAMELRLTELTRLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHIKHPMDFATMRKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAVRLRDQGGVVLRQARREVDSIGLEEASGMHLPERPA | Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C | 0.45 | 6.346787 | Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C | -0.102097 |
GSTSSVQRDDFHWEEYLKETGSISAPSECFRQSQIPPVNDFKVGMKLEARDPRNATSVCIATVIGITGARLRLRLDGSDNRNDFWRLVDSPDIQPVGTCEKEGDLLQPPLGYQMNTSSWPMFLLETLNGSEMASATLFKKEPPKPPLNNFKVGMKLEAIDKKNPYLICPATIGDVKGDEVHITFDGWSGAFDYWCKYDSRDIFPAGWCRLTGDVLQPPGTS | CNCCCC[C@@H](C(=O)O)N | 1,840 | 2.735182 | CNCCCC[C@H](N)C(=O)O | -2.417421 |
TGQDALVLGFDWGKFLKDHSYKAAPVSCFKHVPLYDQWEDVMKGMKVEVLNSDAVLPSRVYWIASVIQTAGYRVLLRYEGFENDASHDFWCNLGTVDVHPIGWCAINSKILVPPRTIHAKFTDWKGYLMKRLVGSRTLPVDFHIKMVESMKYPFRQGMRLEVVDKSQVSRTRMAVVDTVIGGRLRLLYEDGDSDDDFWCHMWSPLIHPVGWSRRVGHGIKMSERRSDMAHHPTFRKIYCDAVPYLFKKVRAVYTEGGWFEEGMKLEAIDPLNLGNICVATVCKVLLDGYLMICVDGGPSTDGLDWFCYHASSHAIFPATFCQKNDIELTPPKGYEAQTFNWENYLEKTKSKAAPSRLFNMDCPNHGFKVGMKLEAVDLMEPRLICVATVKRVVHRLLSIHFDGWDSEYDQWVDCESPDIYPVGWCELTGYQLQPPVAAEPATPLKAKEATKKKKKQ | CNCCCC[C@@H](C(=O)O)N | 14 | 4.853872 | CNCCCC[C@H](N)C(=O)O | -1.059173 |
GSHMSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQKSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWYDIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETITIIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPVAYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDGNPKCKSKINYGGDIPRKYYVRDQVK | CC(=CCC/C(=C/CC/C(=C/CC/C=C(C)/CC/C=C(C)/CC[C@H]1C(O1)(C)C)/C)/C)C | 5.44 | 5.264401 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C | -0.795992 |
GSHMSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQKSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWYDIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETITIIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPVAYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDGNPKCKSKINYGGDIPRKYYVRDQVK | CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)C | 40.099998 | 4.396856 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | -1.352157 |
GSAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDYEVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR | c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4 | 0.46 | 6.337242 | N#Cc1ccccc1-c1cc(NCCCN2CCCCC2)c2ccccc2n1 | -0.108216 |
SMETREHLFKVLVIGELGVGKTSIIKRYVHQLFSQHYRATIGVDFALKVLNWDSRTLVRLQLWDIAGLERFGNMTRVYYKEAVGAFVVFDISRSSTFEAVLKWKSDLDSKVHLPNGSPIPAVLLANKCDQNKDSSQSPSQVDQFCKEHGFAGWFETSAKDNINIEEAARFLVEKILVNHQS | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 1.2 | 5.920819 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.375176 |
HHHHHHMNSNRTPSQKVLARQEKIKAVALELFLTKGYQETSLSDIIKLSGGSYSNIYDGFKSKEGLFFEILDDICKKHFHLIYSKTQEIKNGTLKEILTSFGLAFIEIFNQPEAVAFGKIIYSQVYDKDRHLANWIENNQQNFSYNILMGFFKQQNNSYMKKNAEKLAVLFCTMLKEPYHHLNVLINAPLKNKKEQKEHVEFVVNVFLNGINSSKA | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 1.5 | 5.823909 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -0.437303 |
HHHHHHMNSNRTPSQKVLARQEKIKAVALELFLTKGYQETSLSDIIKLSGGSYSNIYDGFKSKEGLFFEILDDICKKHFHLIYSKTQEIKNGTLKEILTSFGLAFIEIFNQPEAVAFGKIIYSQVYDKDRHLANWIENNQQNFSYNILMGFFKQQNNSYMKKNAEKLAVLFCTMLKEPYHHLNVLINAPLKNKKEQKEHVEFVVNVFLNGINSSKA | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 2.5 | 5.60206 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -0.579526 |
QNSLALHKVIMVGSGGVGKSALTLQFMYDEFVEDYEPTKADSYRKKVVLDGEEVQIDILDTAGQEDYAAIRDNYFRSGEGFLCVFSITEMESFAATADFREQILRVKEDENVPFLLVGNKSDLEDKRQVSVEEAKNRAEQWNVNYVETSAKTRANVDKVFFDLMREIRARKMEDS | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N | 0.137741 | 6.860937 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0.227513 |
GSAMALKVGVVGNPPFVFYGEGKNAAFTGISLDVWRAVAESQKWNSEYVRQNSISAGITAVAEGELDILIGPISVTPERAAIEGITFTQPYFSSGIGLLIPGTATPLFRSVGDLKNKEVAVVRDTTAVDWANFYQADVRETNNLTAAITLLQKKQVEAVMFDRPALIYYTRQNPNLNLEVTEIRVSLEPYGFVLKENSPLQKTINVEMLNLLYSRVIAEFTERWLGPGIEENQ | C(CC(=O)O)[C@@H](C(=O)O)N | 0.24 | 6.619789 | N[C@@H](CCC(=O)O)C(=O)O | 0.072919 |
MASAWSHPQFEKGGGSGGGSGGSAWSHPQFEKLEVLFQGPMPASDSAEWELPRLRTSFIFQDDYKYLGDDGSVSQDLAEFFDVKFYPYSPPGAPPVFAATSKKHAVICRLTQTTDKDANPCEIIQLIRDDGNEANCASCWSKDPITDQPLLCIAGNEGNVKVYNVTEGKLYRTLVGHGGGINDLATSPANPYIIASASDDTTIRIWSLAPEHEKQPCVCILGGEGHSYDLLSVAFHDNGRYVLSAGHDQVINLWALPEFPNEHMEIPIVIYYPHFSSSEIHNNLVDCVAFYGDLILSRACHEDTIVLWRIEGFSSDDPIPGPLDAPTPTDMTKQTRSYFTPTVSPQSRPAMFTRLAQFHTPDCGVQFFMRFRMYHVPGKHPILAFANAKSKTFFWDLARFGEYARFMADLKEAQQSYNGRVVVVDQGQGISLAQAQQVHGPGVGVVMKPAWLVPKRVKKAPGAAGSGSGTAANGGHNNNNNNNNNNNNNNHETGSQRSFSATNNLSNSGRDKESASMVSASPDPDSPFGFSRETLQAWADMYDLSNPVGLIKAHRSLAIDGAFVGRQVGWSPEGEWCVVVGNGNRALIYQRWGKERGLGSGTPGA | CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C | 12.5 | 4.90309 | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C | -1.027621 |
MGSSHHHHHHSSGLVPRGSMGQEPRTLPPSPNWYCARCSDAVPGGLFGFAARTSVFLVRVGPGAGESPGTPPFRVIGELVGHTERVSGFTFSHHPGQYNLCATSSDDGTVKIWDVETKTVVTEHALHQHTISTLHWSPRVKDLIVSGDEKGVVFCYWFNRNDSQHLFIEPRTIFCLTCSPHHEDLVAIGYKDGIVVIIDISKKGEVIHRLRGHDDEIHSIAWCPLPGEDCLSINQEETSEEAEITNGNAVAQAPVTKGCYLATGSKDQTIRIWSCSRGRGVMILKLPFLKRRGGGIDPTVKERLWLTLHWPSNQPTQLVSSCFGGELLQWDLTQSWRRKYTLFSASSEGQNHSRIVFNLCPLQTEDDKQLLLSTSMDRDVKCWDIATLECSWTLPSLGGFAYSLAFSSVDIGSLAIGVGDGMIRVWNTLSIKNNYDVKNFWQGVKSKVTALCWHPTKEGCLAFGTDDGKVGLYDTYSNKPPQISSTYHKKTVYTLAWGPPVPPMSLGGEGDRPSLALYSCGGEGIVLQHNPWKLSGEAFDINKLIRDTNSIKYKLPVHTEISWKADGKIMALGNEDGSIEIFQIPNLKLICTIQQHHKLVNTISWHHEHGSQPELSYLMASGSNNAVIYVHNLKTVIESSPESPVTITEPYRTLSGHTAKITSVAWSPHHDGRLVSASYDGTAQVWDALREEPLCNFRGHQGRLLCVAWSPLDPDCIYSGADDFCVHKWLTSMQDHSRPPQGKKSIELEKKRLSQPKA | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O | 4 | 5.39794 | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -0.710383 |
MGSSHHHHHHSSGLVPRGSMGQEPRTLPPSPNWYCARCSDAVPGGLFGFAARTSVFLVRVGPGAGESPGTPPFRVIGELVGHTERVSGFTFSHHPGQYNLCATSSDDGTVKIWDVETKTVVTEHALHQHTISTLHWSPRVKDLIVSGDEKGVVFCYWFNRNDSQHLFIEPRTIFCLTCSPHHEDLVAIGYKDGIVVIIDISKKGEVIHRLRGHDDEIHSIAWCPLPGEDCLSINQEETSEEAEITNGNAVAQAPVTKGCYLATGSKDQTIRIWSCSRGRGVMILKLPFLKRRGGGIDPTVKERLWLTLHWPSNQPTQLVSSCFGGELLQWDLTQSWRRKYTLFSASSEGQNHSRIVFNLCPLQTEDDKQLLLSTSMDRDVKCWDIATLECSWTLPSLGGFAYSLAFSSVDIGSLAIGVGDGMIRVWNTLSIKNNYDVKNFWQGVKSKVTALCWHPTKEGCLAFGTDDGKVGLYDTYSNKPPQISSTYHKKTVYTLAWGPPVPPMSLGGEGDRPSLALYSCGGEGIVLQHNPWKLSGEAFDINKLIRDTNSIKYKLPVHTEISWKADGKIMALGNEDGSIEIFQIPNLKLICTIQQHHKLVNTISWHHEHGSQPELSYLMASGSNNAVIYVHNLKTVIESSPESPVTITEPYRTLSGHTAKITSVAWSPHHDGRLVSASYDGTAQVWDALREEPLCNFRGHQGRLLCVAWSPLDPDCIYSGADDFCVHKWLTSMQDHSRPPQGKKSIELEKKRLSQPKA | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N | 140 | 3.853872 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.700252 |
SMCGGGSSSGDKTEITYYQFSAPADGKALDEMVKEFEKQNPDIKVNVQTIAFNDYFTKLQTQIAGGDAPDAFELNYETFMQYAEKGVLADLTSYIEKDKDFDPSTLNKQAYDAFKYDGKQYGMVESFSNVVTIYNKDLFDKAGVEYPTADWTWKDEEAAAKKLTDAKNKVWGTSQPVTMNEFYKVAAQNGGSIFNEDLTETTINSPENVEALTHLTNEVTDSKVAPSPADLSGQLPEDLFMNGQIAMLHTGIWLFDMFQDAPFKWDVQVEAGNTQKATHFFANGIGVSKDSDKKEAAFKFASFMSANEEAAKIRIDNNWELPATENKEILQPYLDATPPDNREAVFESLQYMVLPPVVKDWNKISDYTNSEFEKVLNGDSTPEKALKNSEDNINKTMGFK | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC(C2O)CO)O)OC(C1O)CO | 2 | 5.69897 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(CO)C4O)C3O)C2O)C(O)C(O)C1O | -0.517399 |
GSGGSGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD | O=C([O-])CC(NC(=O)C(NC(=O)C([N+])CC)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)C(O)C)C(O)C)C(O)C | 55 | 4.259637 | CCC([N+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C=O)C(C)O)C(C)O)C(C)O | -1.440125 |
GSGGSGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD | O=C([O-])CC(NC(=O)C(NC(=O)C([N+])CC)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)C(O)C)C(O)C)C(O)C | 13 | 4.886056 | CCC([N+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C=O)C(C)O)C(C)O)C(C)O | -1.038541 |
GSGGSGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD | O=C([O-])CC(NC(=O)C(NC(=O)C([N+])CC)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)C(O)C)C(O)C)C(O)C | 61 | 4.21467 | CCC([N+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C=O)C(C)O)C(C)O)C(C)O | -1.468952 |
GSGGSGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD | O=C([O-])CC(NC(=O)C(NC(=O)C([N+])CC)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)C(O)C)C(O)C)C(O)C | 48 | 4.318759 | CCC([N+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C=O)C(C)O)C(C)O)C(C)O | -1.402223 |
GAASSDYVIDDKVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPEE | c1cc(c2c(c1C(=O)O)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)O)[N+](=O)[O-] | 17.200001 | 4.764472 | O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 | -1.116486 |
HHHHHHGGCPSQCSCRGTYVDCDSRRLASVPAGIPTNVQILNLYNNQITNLEPGVFDRLVNLQKLYLSGNQLQALPVGVFDKLSQLTFLSLDENKLTALPNGVFDKLTELTYLNLNTNQLTALPEGVFDRLVHLKELLMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIVMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKC | O=C(NC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(O)C(O)C(CO)O2)C(CO)OC1O)C | 6.9 | 5.161151 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O | -0.862183 |
QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL | c1ccc(cc1)c2cccc(c2)CNC(=O)c3cc(cc(n3)C(=O)N4CCC[C@@H]4CN5CCCC5)c6cc(nc(c6)C(=O)N7CCC[C@@H]7Cn8cccc8)C(=O)N[C@H](C9CCCCC9)C(=O)O | 25 | 4.60206 | O=C(NCc1cccc(-c2ccccc2)c1)c1cc(-c2cc(C(=O)N[C@@H](C(=O)O)C3CCCCC3)nc(C(=O)N3CCC[C@@H]3Cn3cccc3)c2)cc(C(=O)N2CCC[C@@H]2CN2CCCC2)n1 | -1.220605 |
MSLSTNELKEIVRKIGKDLSGKIEDKKLQELFYNCFINTMDTTVEVSEGDAFVITGDIPAMWLRDSTSQVEHYLPFVKEYPELKAIFTGLINRQVKCIFIDPYANAFNKEPNGQKWDNDITKDSPWVWERKYEIDSLCYPVRLIHKYWKESGDETFFNDDIKKAFNMIIDLWRVEQYHREKSDYSFQRLNCSVTDTLSHEGLGTPVTYTGMTWSGFRPSDDACEYGYLIPANMFAVVALRYISEIAEKVYKDEELKEKADSLREEIDNAIEKHGKVYKEGFGEVYAYETDGMGNYNFMDDANVPSLLSIPYLEYKGIEDEVYQNTRKFILSKNNRFFFEGKAAKGIGSPHTPDQYIWHIALSMQGLTTNNQEEIDQLIKLLKETDAGTGYMHEGFHVDDPTKFTRDWFAWSNSLFSHFIYEKVINKKLEHHHHHH | c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O | 1,600 | 2.79588 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | -2.378509 |
MSAYQTVVVGTDGSDSSLRAVDRAGQIAAASNAKLIIATAYFPQSEDSRAADVLKDEGYKMAGNAPIYAILREANDRAKAAGATDIEERPVVGAPVDALVELADEVKADLLVVGNVGLSTIAGRLLGSVPANVARRSKTDVLIVHTS | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N | 3 | 5.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | -0.630287 |
MFNRIMVPVDGSKGAVKALEKGVGLQQLTGAELYILCVFKHHSLLEASLSMARPEQLDIPDDALKDYATEIAVQAKTRATELGVPADKVRAFVKGGRPSRTIVRFARKRECDLVVIGAQGTNGDKSLLLGSVAQRVAGSAHCPVLVV | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.8 | 6.09691 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.262288 |
KHMKEIVFGTTVGDFGDMVKEQIQAELEKKGYTVKLVEFTDYVRPNLALAEGELDINVFQHKPYLDDFKKEHNLDITEVFQVPTAPLGLYPGKLKSLEEVKDGSTVSAPNDPSNFARVLVMLDELGWIKLKDGINPLTASKADIAENLKNIKIVELEAAQLPRSRADVDFAVVNGNYAISSGMKLTEALFQEPSFAYVNWSAVKTADKDSQWLKDVTEAYNSDAFKAYAHKRFEGYKSPAAWNEGAAK | CSCC[C@@H](C(=O)O)N | 0.0002 | 9.69897 | CSCC[C@H](N)C(=O)O | 2.046916 |
KHMKEIVFGTTVGDFGDMVKEQIQAELEKKGYTVKLVEFTDYVRPNLALAEGELDINVFQHKPYLDDFKKEHNLDITEVFQVPTAPLGLYPGKLKSLEEVKDGSTVSAPNDPSNFARVLVMLDELGWIKLKDGINPLTASKADIAENLKNIKIVELEAAQLPRSRADVDFAVVNGNYAISSGMKLTEALFQEPSFAYVNWSAVKTADKDSQWLKDVTEAYNSDAFKAYAHKRFEGYKSPAAWNEGAAK | CSCC[C@H](C(=O)O)N | 3.5 | 5.455932 | CSCC[C@@H](N)C(=O)O | -0.673205 |
GSHMALQSITAGQKVISKHKNGRFYQCEVVRLTTETFYEVNFDDGSFSDNLYPEDIVSQDCLQFGPPAEGEVVQVRWTDGQVYGAKFVASHPIQMYQVEFEDGSQLVVKRDDVYTLDEELP | CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3 | 81.699997 | 4.087778 | CN(C)C[C@H]1[C@H]2CC[C@](c3ccccc3)(C2)[C@H]1O | -1.5503 |
MTDAGRQGRVEALSISVTAPYCRFEKTGSPDLEGDETVLGLIEHGTGHTDVSLVDGAPRTAVHTTTRDDEAFTEVWHAQRPVESGMDNGIAWARTDAYLFGVVRTGESGRYADATAALYTNVFQLTRSLGYPLLARTWNYVSGINTTNADGLEVYRDFCVGRAQALDEGGIDPATMPAATGIGAHGGGITCVFLAARGGVRINIENPAVLTAHHYPTTYGPRPPVFARATWLGPPEGGRLFISATAGILGHRTVHHGDVTGQCEVALDNMARVIGAENLRRHGVQRGHVLADVDHLKVYVRRREDLDTVRRVCAARLSSTAAVALLHTDIAREDLLVEIEGMVA | c1cc(cc(c1)C(=O)O)CCC(=O)O | 1,020 | 2.9914 | O=C(O)CCc1cccc(C(=O)O)c1 | -2.253165 |
DTHKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKAGCLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYEATLEKCCAEADPPACYATVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQNALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLALALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKAETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAFVAKCCGAEDKEACFAEEGPKLVASSQLALA | c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl | 25.641026 | 4.591064 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -1.227654 |
DTHKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKAGCLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYEATLEKCCAEADPPACYATVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQNALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLALALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKAETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAFVAKCCGAEDKEACFAEEGPKLVASSQLALA | C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O | 0.129366 | 6.888179 | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | 0.244978 |
DTHKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKAGCLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYEATLEKCCAEADPPACYATVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQNALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLALALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKAETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAFVAKCCGAEDKEACFAEEGPKLVASSQLALA | c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O | 253 | 3.596879 | O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | -1.865005 |
DTHKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKAGCLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYEATLEKCCAEADPPACYATVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQNALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLALALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKAETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAFVAKCCGAEDKEACFAEEGPKLVASSQLALA | c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O | 253 | 3.596879 | O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | -1.865005 |
ADSQTSSNRAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHKLTTRDGPREATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFTVNFGIVVSEDGHDSDYNDGIVVLQWPIG | O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1 | 2.6 | 5.585027 | OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O | -0.590446 |
ADSQTSSNRAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHKLTTRDGPREATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFTVNFGIVVSEDGHDSDYNDGIVVLQWPIG | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 2.75 | 5.560668 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | -0.606062 |
ADSQTSSNRAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHKLTTRDGPREATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFTVNFGIVVSEDGHDSDYNDGIVVLQWPIG | O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)COC1OC(C(O)C(O)C1O)CO)O | 26.9 | 4.570248 | OCC1OC(OCC2OC(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O | -1.240999 |
GPLGSMNRVEAARNVHIVGSGDTTVVLGHGFGTDQSVWKHLVPYLVDSYRVLLYDNMGAGSTNPEYFHFERYSTLQGYAHDLLVILHEFNIRSCIFVGHSLSAMTGAIASIIRPDLFQKIVMLSASPRFLNTADYLGGFEPADVEQLAGAIEANYKSWVSGFAPMVVGGDMDSVAVQEFSRTLFNMRPDIARSVFRTIFTSDLRDYLGRVTVPCHIIQSSRDMAVPVSVAGYIHNRVGGRSVVEVMNTEGHLPQLSAPEVAIPVLLRHIKNDIDS | CC1=C2C=COC=C2OC1=O | 77.599998 | 4.110138 | Cc1c2ccocc-2oc1=O | -1.535965 |
GSHMATPWSGYLDDVSAKFDTGVDNLQTQVTEALDKLAAKPSDPALLAAYQSKLSEYNLYRNAQSNTVKVFKDIDAAIIQNFRGGSGGTTISDAEIWDMVSQNISAIGDSYLGVYENVVAVYTDFYQAFSDILSKMGGWLLPGKDGNTVKLDVTSLKNDLNSLVNKYNQINSNTVLFPAQSGSGVKVATEAEARQWLSELNLPNSCLKSYGSGYVVTVDLTPLQKMVQDIDGLGAPGKDSKLEMDNAKYQAWQSGFKAQEENMKTTLQTLTQKYSNANSLYDNLVKVLSSTISSSLETAKSFLQG | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 59 | 4.229148 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | -1.459671 |
GSHMSYADSSRNAVLTNGGRTLRAECRNADGNWVTSELDLDTIIGNNDGHFQWGGQNFTETAEDIRFHPKEGAAEQPILRARLRDCNGEFHDRDVNLNRIQNVNGRLVFQ | O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1 | 7,300 | 2.136677 | OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O | -2.80111 |
GPEKYKNILEKLEWYKNKSSEKYEFGIYEIDKREVFITTKYSYGFVNNKPLLPGHILLTTLKKKKHYNDLDIEEIIDINLLCNFMCYIMGNLFNTTDFSIAIQDGKEAGQTVDHVHIHIIPRKINDYKNNDNIYNDMNKINLGYGKNIICNSCNNTINVCSQNEIERNFKLEEFNTSIRSIEQMEEEANLIKSYINEKFSS | O=C(N(C(C(=O)NC(C=O)C(C=C(C)C)C)CC(C)C)C)C(NC(=O)C(NC(=O)C(NC(=O)C1N(C)C(=O)C(C(O)c2c3c(n(C(C)(C)C4OC4)c2)cccc3)[N-]OC2N(C)C(CC(C)C)C(=O)NC(C(C=C(C)C)C)C(=O)NC(C(O)c3c4c(n(C(C)(C)C5OC5)c3)cccc4)C(=O)N(C)C(CC(CO)C)C(=O)NC(C)C(=O)NC(C(=O)NC2C(C)C)C(OC)c2cc(ccc2)CC(CO)C1)C)C(OC)c1ccccc1)C(C)C | 0.004 | 8.39794 | COC(c1ccccc1)C(NC(=O)C(C)NC(=O)C1CC(CO)Cc2cccc(c2)C(OC)C2NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c3cn(C(C)(C)C4CO4)c4ccccc34)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(O[N-]C(C(O)c3cn(C(C)(C)C4CO4)c4ccccc34)C(=O)N1C)C(C(C)C)NC2=O)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C=O)C(C)C=C(C)C)C(C)C | 1.212854 |
STTGIIMENVTAFWEEGFGELLEKVQQSNGDRKHSSDENNVSFSHLCLVGNPVLKNINLNIEKGEMLAITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIKENIIFGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRARISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVTSKMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFTEERRSSILTETLRRFSVDD | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 149 | 3.826814 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.717599 |
MSRAAQLLPGTWQVTMTNEDGQTSQGQWHFQPRSPYTLDIVAQGTISDGRPITGYGKATVKTDDTLHANLTYPSLGNIKAQGQITYDSPTQFTWNSTTSDGKKLTGTLQRQE | CC1=N/C(=Cc2cc(c(c(c2)F)O)F)/C(=O)N1C | 0.56 | 6.251812 | CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C | -0.162984 |
SKDPTTFPLGCSPDITTPKKGLSMELYSYDFRKKGSYPCWDAAYLDPNYPRTGYKSHRLLAKVDGVTGNINFYYHATKGCTPQLGHLPASYNYPKPLTMTNFTMLLYGYFRPKVTGFHTFTISADDLLFVNFGAGNAFDCCRRDSSADHFGNYQAYAIWGSKTAKDELTVHLDAGVYYPIRLFYNNREYDGALSFTFKTESNENTVSDFSEYFFSLDDTEEGCPGLI | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 31.9 | 4.496209 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -1.288463 |
GSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFGALTAQGASFFTAAPLSYNTGNSTISLDYRSPQLRVSGGALALTSPVFVYQTPFNTPMRLRNGTYNEYADAHIQMVRFGTTVLFNIDVTGETNATGTQTWELQFDGTLGSCLTGRMQVMGGTGEELDVTPTFILPTSDKSVYKQGFMPIVCSENGEFKQSTYCSYALTYRLGNFYITLKSTTSGCKPIFQMSFMYESQIGIV | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 2,900 | 2.537602 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -2.544085 |
KPFTLPVLTIGEMTNSRFPAPIDMLYTSPNGNVVVQPQNGRCTLDGELQGSTQLVPANVCAFRGKITARIVDQAAHQWHMQIDNPNGTLFDPTEDVPAPLGTPDFKAKIFGVISQRNDYNDGSQGPANRAHDAVVPTTSAKFTPKLGSILVGTWENNDIETQPSKFTPVGLLEMNDFNQWSLPNYSGALTLNMGLAPAVFPTFPGEQILFFRSFIPLKGGHGNPAIDCLLPQEWIQHFYQESAPSQTSVALIRYVNPDTGRVLFEGKLHRQGFITIAKSGDGPIVVPPNGYFRFDSWVNQFYSLAPM | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 1.45 | 5.838632 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.427865 |
QVQLVQSGAEVKKPGASVKVSCKASGYTFTDYYMHWVRQAPGQGLEWMGETNPRNGGTTYNEKFKGKATMTRDTSTSTAYMELSSLRSEDTAVYYCTIGTSGWDYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | [H]/N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)O)c4ccccn4)/N | 0.000018 | 10.744727 | [H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1 | 2.71733 |
QVQLVQSGAEVKKPGASVKVSCKASGYTFTDYYMHWVRQAPGQGLEWMGETNPRNGGTTYNEKFKGKATMTRDTSTSTAYMELSSLRSEDTAVYYCTIGTSGWDYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | [H]/N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)O)c4ccccn4)/N | 0.0046 | 8.337242 | [H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1 | 1.173942 |
QVQLVQSGAEVKKPGASVKVSCKASGYTFTDYYMHWVRQAPGQGLEWMGETNPRNGGTTYNEKFKGKATMTRDTSTSTAYMELSSLRSEDTAVYYCTIGTSGWDYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | [H]/N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)O)c4ccccn4)/N | 0.000173 | 9.761954 | [H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1 | 2.087294 |
MGSSHHHHHHSSGLVPRGSHMSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTGGGGKTVWDWELMNDIKPIWQRPSKEVEDDEYKAFYKSFSKESDDPMAYIHFTAEGEVTFKSILFVPTSAPRGLFDEYGSKKSDYIKLYVRRVFITDDFHDMMPKYLNFVKGVVDSDDLPLNVSRETLQQHKLLKVIRKKLVRKTLDMIKKIADEKYNDTFWKEFGTNIKLGVIEDHSNRTRLAKLLRFQSSHHPSDITSLDQYVERMKEKQDKIYFMAGSSRKEAESSPFVERLLKKGYEVIYLTEPVDEYCIQALPEFDGKRFQNVAKEGVKFDESEKTKESREAIEKEFEPLLNWMKDKALKDKIEKAVVSQRLTESPCALVASQYGWSGNMERIMKAQAYQTGKDISTNYYASQKKTFEINPRHPLIKDMLRRVKEDEDDKTVSDLAVVLFETATLRSGYLLPDTKAYGDRIERMLRLSLNIDPDAK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 5 | 5.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.77251 |
MASPRAEQKQQTRHALMSAARHLMESGRGFGSLSLREVTRAAGIVPAGFYRHFSDMDQLGLALVAEVDETFRATLRAVRRNEFELGGLIDASVRIFLDAVGANRSQFLFLAREQYGGSLPIRQAIASLRQRITDDLAADLALLNKMPHLDGAALDVFADLVVKTVFATLPELIDPPAADLPPHLMPAAKITHQLRFIMIGGKHWHGLPGSSVDKLAAALE | S(C(=O)CCCCCCCCCCCCCCC)CCNC(=O)CCNC(=O)C(O)C(COP(=O)(OP(=O)(OCC1C(OP(=O)([O-])[O-])C(O)C(n2c3ncnc(N)c3nc2)O1)[O-])[O-])(C)C | 2.06 | 5.686133 | CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-] | -0.525629 |
MGSHHHHHHTEKKIDFKKEEKKFYAPKRKPERIFVPEMNFLMVDGKGDPDGEEYQKAVQSLYAIAYTIKMSKMGETRLDGYSDFVVPPLEGFWWSEGKFDLKDRDAWLWTSILRQPDFVTEEVLEWAKEVARKKKPDVDTSRVKLVRFEEGECVQMMHVGPFSEAVHTVAEMHQFMETEGLRNDTGAIRKHHLIYLSDPRKANPEKMKTILRLPVS | COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH]9)C(=O)SC)OC)O | 0.000004 | 11.39794 | COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(C(=O)SC)cc64)cc35)cc2cc1O | 3.13609 |
XSLTHRKFGGSGGSPFSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY | O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1 | 88.300003 | 4.054039 | OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O | -1.571929 |
MGSSHHHHHHSSGLVPRGSHMTVSTINSTDALAMVEHSSELTLSITTPVGTKFVCRTPFIGTHTDKFLLVEMPKISADDLQYFFQEGFWMNIRAISPRGEGALIHFRSQLMHILQEPVPMAFLSIPNTMQVSQLRKEPRFELNLAGKVLFDEHRGDCELRDLSRSGCRFITPPLGKTYQVGDLVALEIFSDLRGTKTFPPLTGKICNLQRSLHHARYGLEFNEEGRNNAKNLLAQLKFNGTKLTLNAEKKA | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 0.0971 | 7.012781 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | 0.324857 |
MAQVQLQQSGGGLVQAGGSLRLSCAASGRTHTPYAMGWFRQAPGKEREFVGGIGGVAATTTYADSVRGRFTISRDDAKATVYLQMNSLKPEDTAVYYCATRASMAVSTSPRVYPIWGQGTQVTVSSHHHHHH | c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl | 0.00377 | 8.423658 | O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | 1.229341 |
GSFTGVIIKQGCLLKQGHRRKNWKVRKFILREDPAYLHYYDPAGAEDPLGAIHLRGCVVTSVESNSNGRKSEEENLFEIITADEVHYFLQAATPKERTEWIKAIQMASR | C1([C@@H]([C@H](C([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 2.2 | 5.657578 | O=P(O)(O)OC1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | -0.543935 |
QVQLQESGGGLVQPGGSMKLSCVASGFTFSNYWMNWVRQSPEKGLEWVAEIRLKSNNYATHYAESVKGRFTISRDDSKSSVYLQMNNLRAEDTGIYYCTGVGQFAYWGQGTTVTVSSSSGGGGSGGGGGSSGSSDIVVTQESALTTSPGETVTLTCRSSTGAVTTSNYANWVQEKPDHLFTGLIGGTNNRAPGVPARFSGSLIGDKAALTITGAQTEDEAIYFCALWYSNHWVFGGGTKLTVLG | [Se](C1OC(C(O)C(O)C1NC(=O)C)CO)C(C(NC(=O)C(NC(=O)C1N(C(=O)C([N+])C)CCC1)CC(=O)[O-])C(=O)NC(C(=O)N1C(C(=O)[N+])CCC1)CCCNC(=[N+])N)C | 141 | 3.850781 | CC(=O)NC1C([Se]C(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C2CCCN2C(=O)C(C)[N+])C(=O)NC(CCCNC(=[N+])N)C(=O)N2CCCC2C([N+])=O)OC(CO)C(O)C1O | -1.702234 |
MKKIEAIIRPFKLDEVKIALVNAGIVGMTVSEVRGFGRQKGQTERYRGSEYTVEFLQKLKLEIVVEDAQVDTVIDKIVAAARTGENGDGKIFVSPVDQTIRIRTGEKNADAIS | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 9.6 | 5.017729 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.954128 |
GPLGSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLRHSSLIHHHHHH | C[C@@H](C(=O)O)N | 5.1 | 5.29243 | C[C@H](N)C(=O)O | -0.778023 |
GPLGSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLRHSSLIHHHHHH | C([C@@H](C(=O)O)N)O | 18.299999 | 4.737549 | N[C@@H](CO)C(=O)O | -1.133746 |
GPLGSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLRHSSLIHHHHHH | C(C(=O)O)N | 9 | 5.045757 | NCC(=O)O | -0.93616 |
GPLGSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLRHSSLIHHHHHH | C1C[C@H](NC1)C(=O)O | 23.799999 | 4.623423 | O=C(O)[C@@H]1CCCN1 | -1.206909 |
GPLGSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLRHSSLIHHHHHH | C([C@@H](C(=O)O)N)C(=O)N | 6.3 | 5.200659 | NC(=O)C[C@H](N)C(=O)O | -0.836855 |
AMSTQGLVQLLANAQCHLRTSTNYNGVHTQFNSALNYKNNGTNTIDGSEAWCSSIVDTNQYIVAGCEVPRTFMCVALQGRGDADQWVTSYKIRYSLDNVSWFEYRNGAAVTGVTDRNTVVNHFFDTPIRARSIAIHPLTWNGHISLRCEFYTQPVQSSVTQVGADIYTGDNCALNTGSGKREVVVPVKFQFEFATLPKVALNFDQIDCTDATNQTRIGVQPRNITTKGFDCVFYTWNENKVYSLRADYIATALE | O=C(NC1C(OC2OC(C(O)C(O)C2O)CO)C(O)C(OC1)CO)C | 27.200001 | 4.565431 | CC(=O)NC1COC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.244087 |
AMSTQGLVQLLANAQCHLRTSTNYNGVHTQFNSALNYKNNGTNTIDGSEAWCSSIVDTNQYIVAGCEVPRTFMCVALQGRGDADQWVTSYKIRYSLDNVSWFEYRNGAAVTGVTDRNTVVNHFFDTPIRARSIAIHPLTWNGHISLRCEFYTQPVQSSVTQVGADIYTGDNCALNTGSGKREVVVPVKFQFEFATLPKVALNFDQIDCTDATNQTRIGVQPRNITTKGFDCVFYTWNENKVYSLRADYIATALE | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C | 27.200001 | 4.565431 | CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O | -1.244087 |
AMSTQGLVQLLANAQCHLRTSTNYNGVHTQFNSALNYKNNGTNTIDGSEAWCSSIVDTNQYIVAGCEVPRTFMCVALQGRGDADQWVTSYKIRYSLDNVSWFEYRNGAAVTGVTDRNTVVNHFFDTPIRARSIAIHPLTWNGHISLRCEFYTQPVQSSVTQVGADIYTGDNCALNTGSGKREVVVPVKFQFEFATLPKVALNFDQIDCTDATNQTRIGVQPRNITTKGFDCVFYTWNENKVYSLRADYIATALE | O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1O)C | 49.400002 | 4.306273 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.410228 |
AMSTQGLVQLLANAQCHLRTSTNYNGVHTQFNSALNYKNNGTNTIDGSEAWCSSIVDTNQYIVAGCEVPRTFMCVALQGRGDADQWVTSYKIRYSLDNVSWFEYRNGAAVTGVTDRNTVVNHFFDTPIRARSIAIHPLTWNGHISLRCEFYTQPVQSSVTQVGADIYTGDNCALNTGSGKREVVVPVKFQFEFATLPKVALNFDQIDCTDATNQTRIGVQPRNITTKGFDCVFYTWNENKVYSLRADYIATALE | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 302 | 3.519993 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.914295 |
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8cc(cc(c8O)Cc9cc(cc(c9O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O | 10.6 | 4.974694 | O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2 | -0.981717 |
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-] | 15.4 | 4.812479 | O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2 | -1.085709 |
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O | 107 | 3.970616 | O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2 | -1.62541 |
MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI | c1cc(ccc1CCC(=O)O)O | 1,250 | 2.90309 | O=C(O)CCc1ccc(O)cc1 | -2.309779 |
MGSSHHHHHHSSGLVPRGSHMTSATIPGLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRLCDQLVEAGTFIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGPTNNWMDPGEMRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITDSEYVVVSMRTMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVAWPCSETKYITHFPETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAEHMLILKLISPENKAYYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIAWMRFGKDGRLYAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVALTDDGDVWWEGLEGDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCPILAPEWDDPQGVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQTAAAEGKVGNVRRDPMAMLPFLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDDGRFLWPGFGENSRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGLDVDAADVAAALAVDADEWRQELPLIEEWLQFVGEKLPTGVKDEFDALKERLG | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 9.3 | 5.031517 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.945289 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F | 2.11 | 5.675717 | CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21 | -0.532306 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | c1cc(c(nc1)C(=O)O)SCC(=O)O | 97 | 4.013228 | O=C(O)CSc1cccnc1C(=O)O | -1.598092 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(=O)(C(=O)[O-])[O-] | 860 | 3.065501 | O=C([O-])C(=O)[O-] | -2.20566 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(=O)(C(=O)[O-])[O-] | 970 | 3.013228 | O=C([O-])C(=O)[O-] | -2.239171 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)C(=O)O)S(=O)(=O)O | 174 | 3.759451 | O=C(O)C(=O)CS(=O)(=O)O | -1.760784 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(CP(=O)(O)O)C(=O)O | 1,900 | 2.721246 | O=C(O)CCP(=O)(O)O | -2.426355 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)O)OP(=O)(O)O | 1,460 | 2.835647 | O=C(O)COP(=O)(O)O | -2.353015 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(=O)(O)P(=O)(O)O | 230 | 3.638272 | O=C(O)P(=O)(O)O | -1.838469 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(=O)(C(=O)[O-])[O-] | 441 | 3.355561 | O=C([O-])C(=O)[O-] | -2.019709 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)C(=O)O)S(=O)(=O)O | 37 | 4.431798 | O=C(O)C(=O)CS(=O)(=O)O | -1.329756 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | c1cc(c(nc1)C(=O)O)S | 45 | 4.346787 | O=C(O)c1ncccc1S | -1.384255 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)C(=O)O)S(=O)(=O)O | 50 | 4.30103 | O=C(O)C(=O)CS(=O)(=O)O | -1.413589 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(=O)(C(=O)[O-])[O-] | 89 | 4.05061 | O=C([O-])C(=O)[O-] | -1.574128 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)O)OP(=O)(O)O | 1,000 | 3 | O=C(O)COP(=O)(O)O | -2.247652 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C | 18.799999 | 4.725842 | C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O | -1.141251 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | C(C(=O)O)S(=O)(=O)O | 82.5 | 4.083546 | O=C(O)CS(=O)(=O)O | -1.553013 |
GELMPPQLQNGLNLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTGLSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNNWPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVGDDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTPASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWFRKDKEGKFLWPGFGENSRVLEWMFNRIDGKASTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRISQM | CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F | 0.63 | 6.200659 | CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)nc21 | -0.195776 |
LSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDPSRVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM | C(C(=O)O)C(=O)O | 50,000 | 1.30103 | O=C(O)CC(=O)O | -3.336825 |
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLDTYNKKYRYNYLKPFCKKADPC | Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 0.6 | 6.221849 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | -0.182192 |
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLDTYNKKYRYNYLKPFCKKADPC | c1cc(ccc1C=CC(=O)O)O | 150 | 3.823909 | O=C(O)C=Cc1ccc(O)cc1 | -1.719461 |
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLDTYNKKYRYNYLKPFCKKADPC | c1cc(c(cc1C=CC(=O)O)O)O | 20 | 4.69897 | O=C(O)C=Cc1ccc(O)c(O)c1 | -1.158478 |
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKC | c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O | 0.026 | 7.585027 | NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1 | 0.691712 |
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKC | c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O)N | 6.9 | 5.161151 | NC(=O)c1cc2ccccc2n1-c1cccc(C(F)(F)F)c1 | -0.862183 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.