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 |
|---|---|---|---|---|---|---|
230,537,943 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cocn2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | BRD4 | 0 |
178,983,433 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Nc1nc(Br)cn2ccnc12 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc5ccccc5cc4C(=O)N[Dy])nc(Nc4nc(Br)cn5ccnc45)n3)n2)cc1 | HSA | 0 |
77,766,185 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CC(O)(CN)c1ccsc1 | Cc1cccnc1NC(=O)CCNc1nc(NCC(C)(O)c2ccsc2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | sEH | 0 |
83,495,505 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCc1cnc(-c2ccccc2)s1 | N#Cc1c(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)sc2c1CCCC2 | BRD4 | 0 |
252,712,963 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nc(F)cc(F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)cc1 | HSA | 0 |
209,774,497 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | NCc1ccsc1 | O=C(N[Dy])c1cccc(Nc2nc(NCCCCF)nc(NCc3ccsc3)n2)c1 | HSA | 0 |
22,186,375 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cccnc1[N+](=O)[O-] | CCOc1cc(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3cccnc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
110,585,919 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)C1 | BRD4 | 0 |
133,290,837 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.Nc1cc(O)ccn1 | Cc1cc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)on1 | BRD4 | 0 |
238,274,093 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC1SCCS1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCCC3SCCS3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)ccc1Cl | sEH | 0 |
118,225,865 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCCOC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
1,485,502 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | C#CC[C@@H](Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(Nc2ccc(C)c(Br)c2)n1)C(=O)N[Dy] | HSA | 0 |
163,086,104 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1ccc2nccn2c1 | O=C(O)c1cc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3ccc4nccn4c3)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
25,089,643 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccc12 | HSA | 0 |
242,697,398 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1c2c(cc3c1CCC3)CCC2 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)C1 | sEH | 0 |
123,242,520 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2sc(N(C)C)nc2Cl)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)Sc1ccccc1 | BRD4 | 0 |
200,055,335 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccc3cccnc3c2)n1 | sEH | 0 |
83,402,843 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCCN2CCCS2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 0 |
59,796,152 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | sEH | 0 |
90,909,211 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCc2ccc[nH]c2=O)n1 | HSA | 0 |
112,518,679 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ncc(Cl)cc1Cl | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2ncc(Cl)cc2Cl)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
145,218,966 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
65,601,082 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1c(F)cc(N)cc1F | Cl.NCC1CCCOC1 | COc1c(F)cc(Nc2nc(NCC3CCCOC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1F | HSA | 0 |
137,170,972 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc(Nc4c(C(=O)N[Dy])cc(Cl)c(Br)c4F)n3)sc2c1 | HSA | 0 |
88,602,720 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
260,141,683 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(Cl)c(F)c(Cl)c1 | CCC#CCN | CCC#CCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
174,041,006 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
116,890,090 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cc[nH]n1 | CSc1ccc(CNc2nc(Nc3cc[nH]n3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
4,095,301 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1ccc(F)c(Cl)c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cccnc2)nc(Nc2ccc(F)c(Cl)c2)n1 | HSA | 0 |
143,383,791 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2ncon2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | BRD4 | 0 |
173,839,143 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Nc1cnc(Cl)nc1 | O=C(NCCNc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)c1ccccc1F | BRD4 | 0 |
73,186,249 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1ccnc(Nc2nc(Nc3cc(C)sc3C(=O)OC)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
102,989,778 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCC2OCCc3ccsc32)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
165,630,951 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)CC1 | BRD4 | 0 |
429,491 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | CC(C)NC(=O)NCCN.Cl.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)NC(C)C)nc(Nc2ncc(C)s2)n1 | sEH | 0 |
170,261,638 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCCC(=O)NS(C)(=O)=O)nc(Nc4cc(Cl)nc(C(=O)N[Dy])c4Cl)n3)cn2)CC1 | HSA | 0 |
40,829,595 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1cnc(Cl)nc1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cnc(Cl)nc2)n1 | BRD4 | 0 |
122,116,467 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ncccc3C(=O)OCC)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
93,322,065 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NC3=NC(=O)CS3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)nc1-c1ccccc1 | BRD4 | 0 |
96,203,387 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCOCCCN | CCOCCCNc1nc(Nc2cccc(F)c2C)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
954,254 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | NCC1(CO)CC=CC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2(CO)CC=CC2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | sEH | 0 |
287,899,496 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3cc(-c4cccc(OC)c4)no3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)cc1O | sEH | 0 |
33,204,897 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1c(F)cccc1F | COc1cc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3c(F)cccc3F)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
147,344,853 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc(OC)nc2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
65,144,637 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)nnc1Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | N#Cc1ccc(C[C@@H](Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3cc(Cl)nnc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
148,925,769 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(CCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)NC1CCCC1 | BRD4 | 0 |
116,027,840 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCC4(F)CCCCC4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
208,340,805 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Nc1cc(F)cc(F)c1 | COc1cc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 0 |
153,690,024 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCCN3CCC(C)(F)C3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
178,460,156 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2cc(N3CCCC3)ccn2)n1 | sEH | 0 |
271,151,602 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1cnc(Br)cn1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2cnc(Br)cn2)n1)N[Dy] | HSA | 0 |
28,425,819 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1ccccc1CN1CCCC1=O | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(Nc4c(C(=O)N[Dy])ccc(F)c4OC)n3)nc2)CC1 | BRD4 | 0 |
186,525,516 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCCc1ccc(N2CCOCC2)c(F)c1 | COCOCCCNc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | BRD4 | 0 |
2,295,921 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(CN)CN(C)C | COC(=O)c1cc(N)cc(O)c1 | C#CC[C@@](C)(Nc1nc(NCC(CN(C)C)OCC)nc(Nc2cc(O)cc(C(=O)OC)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
33,885,530 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1csc(N)n1 | Nc1nccnc1Cl | CCOC(=O)c1csc(Nc2nc(Nc3cc(OC)ccc3C(=O)N[Dy])nc(Nc3nccnc3Cl)n2)n1 | sEH | 0 |
36,231,031 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cccc(F)c1CN | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(Nc2nc(NCc3c(F)cccc3OC)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
177,218,331 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCc1ncccc1F | O=C1CSC(Nc2nc(NCc3ncccc3F)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
283,831,709 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC2CCCC2)nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 0 |
156,259,813 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCC4CCNC(=O)C4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)cn2)CC1 | HSA | 0 |
119,509,009 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCC2CCOC2)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1 | HSA | 0 |
112,837,751 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1)C1CCCC1 | sEH | 0 |
187,185,991 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
72,426,606 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1cc(CO)ccn1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cc(CO)ccn2)n1 | BRD4 | 0 |
285,405,079 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 0 |
223,880,772 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | N#Cc1ccc(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)nc1 | BRD4 | 0 |
60,389,208 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cc(Cl)ccn1 | Cc1cccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cc(Cl)ccn3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
102,244,734 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
152,050,105 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCNC(N)=O)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
28,056,432 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1ccccc1N1CCOCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c1 | BRD4 | 0 |
155,936,751 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Nc1nc2nc[nH]c2c(=O)[nH]1 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
126,953,747 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Nc1ncns1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ncns2)n1 | sEH | 0 |
277,895,266 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.Cl.NCc1ncccc1F | CC1=CCN(CCNc2nc(NCc3ncccc3F)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)CC1 | HSA | 0 |
201,516,681 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 0 |
105,518,836 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
173,858,440 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCCn2cnnn2)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1 | HSA | 0 |
215,079,568 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1sc(C)c(CNc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1Br | HSA | 0 |
214,540,922 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2cccnc2Cl)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
174,941,492 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCC2(CO)CC=CC2)n1 | sEH | 0 |
169,760,447 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1)NCCN1CCOCC1 | sEH | 0 |
123,017,374 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2cccnc2F)n1 | HSA | 0 |
183,987,644 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCC1(CO)CC=CC1 | O=C1CCc2cc(Nc3nc(NCC4(CO)CC=CC4)nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)n3)ccc21 | sEH | 0 |
294,295,200 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCn1cc2cc(N)ccc2n1 | Nc1nc2ccccc2[nH]1 | CCn1cc2cc(Nc3nc(Nc4nc5ccccc5[nH]4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
100,520,162 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cc1ccc(N)nn1 | COc1cnc(Nc2nc(Nc3ccc(C)nn3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)nc1 | sEH | 0 |
1,919,035 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCc1cnc(N2CCOCC2)c(F)c1 | C#CC[C@@H](Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCc2cccnc2N2CCC(C(N)=O)CC2)n1)C(=O)N[Dy] | HSA | 0 |
72,769,998 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
120,185,198 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
126,610,087 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1cc(Cl)nc(Cl)n1 | COc1c(F)cccc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
107,983,004 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CCSC1CCC1(O)CNc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
71,874,545 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ncc(F)cc1[N+](=O)[O-] | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)sc1Br | sEH | 0 |
216,279,149 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NC(=O)C1=NOC(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)C1 | sEH | 0 |
102,143,310 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | NCCOc1cccnc1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCOc2cccnc2)nc(NCc2cccnc2)n1 | BRD4 | 0 |
64,746,906 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCC3CCN(CC(F)F)CC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
20,956,503 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CCCCC(Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NCc2ccc(OC)c(OC)c2C)n1)C(=O)N[Dy] | BRD4 | 0 |
173,084,106 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
36,434,971 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1ccc(N2CCOCC2=O)cc1 | COc1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
103,532,557 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | Nc1nccc(-c2cccnc2)n1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
77,225,442 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(Nc4ccc5c(c4)CNCC5)nc(NC4(C(=O)N[Dy])CCC4)n3)cc21 | BRD4 | 0 |
38,712,801 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Nc1cc(Cl)nnc1Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2OCCc3ccsc32)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
17,882,669 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
56,417,867 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)cc1 | sEH | 0 |
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