id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
273,558,552 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | COC1(OC)CC(CN)C1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CC(OC)(OC)C3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1 | BRD4 | 0 |
227,186,014 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC4CCOCC45CCCC5)nc(Nc4ccc5nccnc5c4)n3)sc2c1 | HSA | 0 |
206,476,783 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4noc5ccc(F)cc45)nc(NCC4CC5(C4)CC5(F)F)n3)ccc2c1 | HSA | 0 |
242,143,228 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1ccccc1OCCCCN | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCCCCOc3ccccc3OC)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1O | HSA | 0 |
4,896,472 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | Cc1nccn1-c1ncccc1CN | C#CC[C@H](Nc1nc(NCc2ccc(C#N)cn2)nc(NCc2cccnc2-n2ccnc2C)n1)C(=O)N[Dy] | HSA | 0 |
134,462,006 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Nc1cc(F)c(F)c(F)c1 | O=C(CNc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1)Nc1nccs1 | sEH | 0 |
35,167,424 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CS(=O)(=O)NC(=O)CCN.Cl | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1ccc(C[C@H](Nc2nc(NCCNC(=O)c3cnccn3)nc(NCCC(=O)NS(C)(=O)=O)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
175,281,630 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
265,143,335 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cccc(OCCCNc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1C | sEH | 0 |
145,249,001 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1nc2ccccc2o1 | Cc1cc(Cl)nnc1Nc1nc(Nc2nc3ccccc3o2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
57,089,233 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCc1ccc[nH]c1=O | Cc1ccc(C[C@H](Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3ccc([N+](=O)[O-])c(C)n3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
107,152,626 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | NCC(c1cccc(F)c1)N1CCOCC1 | Cc1ccc(F)c(Nc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
159,212,841 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | NCc1cc2c(s1)CCSC2 | CN1CCN(C(=O)CNc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)CC1 | BRD4 | 0 |
281,035,781 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2nc(Cl)ccc2Cl)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
293,172,617 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cc1cnc(Cl)nc1N | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nc(Cl)ncc3C)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
2,022,827 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | CCOC(=O)c1nonc1N | C#CC[C@@H](Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2nonc2C(=O)OCC)n1)C(=O)N[Dy] | sEH | 0 |
217,136,005 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | CC(CN)c1nccs1 | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC(C)c2nccs2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
21,716,407 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)c(Cl)c1 | Cc1cc(Cl)ncc1N | CCCCC(Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2cnc(Cl)cc2C)n1)C(=O)N[Dy] | HSA | 0 |
271,555,447 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCCS(=O)Cc1ccccc1 | COc1cccc(-c2cc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)on2)c1 | HSA | 0 |
13,012,459 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
209,226,544 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)ccc1Cl | HSA | 0 |
74,687,011 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCCOc2cccc(F)c2)nc(NCC23CC=CC(C2)OC3)n1 | HSA | 0 |
216,196,915 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | NCc1cnc(-c2ccccc2)s1 | O=C(NCCNc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)c1cnccn1 | HSA | 0 |
295,147,607 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.NCC1CC12CCOCC2 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCC2CC23CCOCC3)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
22,527,513 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCC1(O)CC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | CCOc1cc(Nc2nc(NCC3(O)CC3)nc(Nc3nc(C)ccc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
85,273,055 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | CC1(C)CC(CN)C(C)(C)O1 | COc1ncc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)cn1 | sEH | 0 |
58,860,489 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)ccc2[nH]1 | BRD4 | 0 |
243,507,503 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | NC(=O)C1=NOC(CNc2nc(NCCC(=O)Nc3ccncc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)C1 | sEH | 0 |
50,640,576 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nnc3n2CCOCC3)n1 | BRD4 | 0 |
263,622,363 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1Br | BRD4 | 0 |
233,856,521 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | N#Cc1ccc(N)cc1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(C#N)cc4)nc(N4CCC(C(=O)N[Dy])C4)n3)sc2c1 | sEH | 0 |
224,486,798 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1ccc2c(c1)C(=O)CCC2 | CC(CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | sEH | 0 |
166,991,735 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n1 | sEH | 0 |
23,145,633 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COc1c(N)cccc1F | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(Nc2cccc(F)c2OC)n1 | BRD4 | 0 |
15,795,636 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCC(=O)NCc1ccncc1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCC(=O)NCc2ccncc2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
284,806,266 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CN(C)C(CN)c1ccco1 | Cc1sc(Nc2nc(NCC(c3ccco3)N(C)C)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 0 |
203,821,069 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC1CN(c2cc(CNc3nc(NC[C@@H]4CCO[C@H]4c4ccnn4C)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)ccn2)CCO1 | HSA | 0 |
17,631,022 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1occc1N | NCC1CS(=O)(=O)c2ccccc21 | COC(=O)c1occc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
139,803,230 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.Cn1c(CN)n[nH]c1=O | Cc1cc(F)ccc1Nc1nc(NCc2n[nH]c(=O)n2C)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
236,883,592 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC1(CO)CC=CC1 | O=C(CC(Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2(CO)CC=CC2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
134,645,469 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)n1 | BRD4 | 0 |
25,635,267 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCC1Cc2ccccc2C1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCC3Cc4ccccc4C3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | BRD4 | 0 |
50,003,057 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCC1CNC(=O)C1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CNC(=O)C2)nc(Nc2cccc(-n3cncn3)c2)n1 | sEH | 0 |
158,400,803 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1csc(Nc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
24,171,360 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(C)(CCN)OC | Nc1nccc2cccnc12 | CCc1cccc(Nc2nc(NCCC(C)(OC)OC)nc(Nc3nccc4cccnc34)n2)c1C(=O)N[Dy] | BRD4 | 0 |
86,059,199 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])[C@H](Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2noc3ccc(F)cc23)n1)C1CCCC1 | sEH | 0 |
215,418,165 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NC[C@@H]4CCC(=O)N4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)sc2C1 | BRD4 | 0 |
104,924,718 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1cc(C#N)c(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
22,633,139 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(Br)ccc1CO | Cc1ccc(C#N)cc1N | CCOc1cc(Nc2nc(Nc3cc(C#N)ccc3C)nc(Nc3cc(Br)ccc3CO)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
200,115,968 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC2(O)CCCC2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 0 |
139,944,727 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | HSA | 0 |
233,585,250 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ncc(N)cc1Br | NCCC(O)C1CCCC1 | Cc1ncc(Nc2nc(NCCC(O)C3CCCC3)nc(N3CCC(C(=O)N[Dy])C3)n2)cc1Br | BRD4 | 0 |
120,250,595 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Nc1cccc(OCc2ccccc2)c1 | Cc1ccnc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
185,795,966 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=C(Cl)Cl)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1F | sEH | 0 |
133,132,904 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | CN1CCN(Cc2cccc(N)c2)CC1 | COCCNC(=O)CNc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | sEH | 0 |
234,789,942 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC1(F)CCOC1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NCC3(F)CCOC3)nc(N3CC(C(=O)N[Dy])C3)n2)c1Br | BRD4 | 0 |
168,164,050 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
88,267,216 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1ncnc2[nH]ncc12 | CC(C)(C#N)c1ccc(Nc2nc(Nc3ncnc4[nH]ncc34)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
165,652,381 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CC(CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1)Oc1ccc(Cl)cc1 | HSA | 0 |
29,693,024 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CC(CN)c1nccs1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2c(F)cccc2OC)nc(NCC(C)c2nccs2)n1 | sEH | 0 |
245,160,443 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CS(=O)(=O)Nc1cccc(N)c1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)ccc21 | sEH | 0 |
188,773,609 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COc1cnc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)nc1 | HSA | 0 |
166,046,423 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCc1cn2cc(Cl)ccc2n1 | Cc1nnc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)s1 | sEH | 0 |
31,279,799 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCCN1CC2CCC1C2 | Nc1cc(Cl)ncn1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCN3CC4CCC3C4)nc(Nc3cc(Cl)ncn3)n2)cn1 | sEH | 0 |
268,035,829 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1 | HSA | 0 |
54,579,802 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | COc1ccccc1-c1nnc(N)s1 | CCOC(=O)c1cnc(Nc2nc(Nc3nnc(-c4ccccc4OC)s3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cn1 | HSA | 0 |
293,311,917 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.NCc1cc(Br)no1 | COc1cc(CNc2nc(NCc3cc(Br)no3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 0 |
230,422,656 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(CNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1)NCc1ccncc1 | BRD4 | 0 |
92,233,671 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C1CSC(Nc2nc(Nc3ncnc4c3ncn4C3CCCCO3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
58,416,820 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1noc(C2CCOCC2)n1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
249,703,045 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cl.NCc1cc(Br)no1 | COC1(CNc2nc(NCc3cc(Br)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CCOC1 | HSA | 0 |
1,693,583 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | CCOC(=O)c1c(C)csc1N | C#CC[C@@H](Nc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(Nc2scc(C)c2C(=O)OCC)n1)C(=O)N[Dy] | sEH | 0 |
47,683,185 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Nc1ncco1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2ncco2)n1 | BRD4 | 0 |
190,861,143 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2ncsc2C(=O)OC)n1 | BRD4 | 0 |
69,439,660 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cc(-c2ccccc2)[nH]n1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
224,305,600 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1sc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3ccc4c(c3)OCCCO4)n2)nc1C(F)(F)F | HSA | 0 |
36,154,825 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(C)(CCN)OC | COc1cc(C)c(N)cn1 | COc1ccc(Nc2nc(NCCC(C)(OC)OC)nc(Nc3cnc(OC)cc3C)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
216,700,624 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)o1 | HSA | 0 |
246,067,960 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nccc(=O)[nH]1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2nccc(=O)[nH]2)n1)N[Dy] | HSA | 0 |
17,076,309 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CCOC1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2(CO)CCOC2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
181,116,395 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3ccc(OC)cc3Cl)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cs1 | sEH | 0 |
269,508,769 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CC1(C)CC(CN)C(C)(C)O1 | Cc1cccnc1NC(=O)CCNc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
235,183,413 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(N2CC(C(=O)N[Dy])C2)n1)Oc1ccccc1C | BRD4 | 0 |
192,944,984 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CCSCCN.Cl | CCOC(=O)c1cnc(Nc2nc(NCCSCC)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cn1 | sEH | 0 |
170,073,683 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1ccc(Cl)c(C(F)(F)F)c1 | CCOC(CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1)CN(C)C | sEH | 0 |
148,046,252 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
254,987,952 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CN)N1CCC1 | Nc1ncnc2[nH]ncc12 | CC(CNc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1)N1CCC1 | BRD4 | 0 |
149,815,274 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | CC(CN)c1nccs1 | CC(CNc1nc(NCC2CC(CC(N)=O)CO2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1)c1nccs1 | sEH | 0 |
13,796,372 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1=NC(=O)CS1 | NCc1cnc(N2CCOCC2)c(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NC2=NC(=O)CS2)n1)C(=O)N[Dy] | sEH | 0 |
193,891,177 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
108,901,073 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)c1ccc(F)cc1 | sEH | 0 |
166,014,954 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCC(F)(F)C(N)=O | Cc1ccncc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
63,984,806 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1c(Br)cncc1Br | NCCC1CCOC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCC3CCOC3)nc(NCc3c(Br)cncc3Br)n2)cc1 | sEH | 0 |
47,524,814 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
210,950,896 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5cccnc5c4)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)ccc2[nH]1 | HSA | 0 |
41,537,494 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
281,563,359 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCCc2nc3c(s2)COCC3)nc(Nc2nc(Br)cn3ccnc23)n1 | BRD4 | 0 |
75,769,848 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NC3(C(=O)N[Dy])CC3)n2)c(Cl)n1 | BRD4 | 0 |
288,579,793 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1C | HSA | 0 |
21,814,277 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CCOc1cc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
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