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 |
|---|---|---|---|---|---|---|
137,299,914 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.Cl.NCC(=O)Nc1nccs1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC(=O)Nc3nccs3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)CC1 | BRD4 | 0 |
121,501,448 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2ccc(Nc3nc(NCC4CNC(=O)C4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | sEH | 0 |
95,967,291 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.NCC1CC12CCOCC2 | CCN1C(=O)C[C@H](CNc2nc(NCC3CC34CCOCC4)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 0 |
125,253,930 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(Nc3ncc(F)cn3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
188,361,540 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCc1sncc1Br | O=C(N[Dy])c1ccc(Nc2nc(NCc3sncc3Br)nc(Nc3ccc4cnccc4c3)n2)cc1 | BRD4 | 0 |
220,270,330 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cc1nn(CCN)c(C)c1Cl | COC(=O)c1cnccc1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | HSA | 0 |
220,504,936 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cc1ccc(C)c(CN)n1 | Cc1cnc(O)c(Nc2nc(NCc3nc(C)ccc3C)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c1 | HSA | 0 |
60,930,646 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccnc(Cl)n1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1cccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccnc(Cl)n3)n2)c1C(=O)N[Dy] | HSA | 0 |
291,181,457 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cc1ccc(N)c(CO)c1 | COc1cnc(Nc2nc(Nc3ccc(C)cc3CO)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
54,621,724 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1ncnc(Cl)c1Cl | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 0 |
110,195,572 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCCOCC(=O)NC)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc1 | HSA | 0 |
70,919,671 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CCOC(=O)c1ccc(O)c(N)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCOC(=O)c1ccc(O)c(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
164,151,995 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 0 |
182,451,147 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(O)c1cc(Nc2nc(NCC#Cc3cccnc3)nc(NCc3cncc(F)c3)n2)ccc1C(=O)N[Dy] | BRD4 | 0 |
49,072,625 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1ccc2c(c1)COC2=O | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | sEH | 0 |
123,164,764 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC(CNc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)S(N)(=O)=O | HSA | 0 |
65,983,397 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCNC(=O)c1ccn[nH]1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | sEH | 0 |
222,488,458 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ncnc(Cl)c1Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 0 |
104,175,599 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
254,666,741 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NC[C@]1(CO)COC[C@H]2CCCN21 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2ccccc2N2CCOCC2)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1)N[Dy] | sEH | 0 |
123,626,298 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cl.NCC1CCCC1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2nccn2-c2ccccc2)nc(NCC2CCCC2)n1 | BRD4 | 0 |
30,056,878 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1cc(C(F)(F)F)cnc1Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | HSA | 0 |
257,859,468 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCC1(OCCO)CCC1 | Cn1ccnc1N | Cn1ccnc1Nc1nc(NCC2(OCCO)CCC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 0 |
42,767,576 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1cccc(F)c1CN | NCCS(=O)Cc1ccccc1 | COc1cccc(F)c1CNc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | sEH | 0 |
65,740,304 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)n(-c2ccccc2)n1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n(-c2ccccc2)n1 | sEH | 0 |
218,112,433 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Nc1nnc(S)s1 | COC1(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nnc(S)s3)n2)CCC1 | HSA | 0 |
24,723,080 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC1CCCCC(F)(F)C1 | NCC1CCN(c2ccncc2)CC1 | CCc1cccc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(NCC3CCCCC(F)(F)C3)n2)c1C(=O)N[Dy] | sEH | 0 |
33,708,142 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cnccn1 | NCc1ccsc1 | COc1cc(Nc2nc(NCc3ccsc3)nc(Nc3cnccn3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
280,343,076 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
40,410,751 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCCN1CC[C@@H](O)C1 | CCN1CCN(Cc2ccc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(Nc4c(C(=O)N[Dy])ccnc4OC)n3)nc2)CC1 | HSA | 0 |
261,396,021 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cnc(Br)cn1 | Cl.NCC1CNC(=O)C1 | O=C(C[C@@H](Nc1nc(NCC2CNC(=O)C2)nc(Nc2cnc(Br)cn2)n1)c1cccs1)N[Dy] | BRD4 | 0 |
79,963,577 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1nc(CNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)oc1C | sEH | 0 |
142,724,459 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | C=C(C)COCCNc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
283,824,766 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Cl.NCc1nc2c(s1)CCC2 | NC(=O)CC1COC(CNc2nc(NCc3nc4c(s3)CCC4)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)C1 | HSA | 0 |
291,375,829 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCn4cnc5ccsc5c4=O)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
203,492,127 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 0 |
176,386,489 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cccc(F)n3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c1C | HSA | 0 |
293,547,557 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(NCCNc1nc(NCC2(c3ccncc3)CC2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1)c1cnccn1 | sEH | 0 |
152,260,844 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1noc2ccc(F)cc12 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
79,439,586 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ncco1 | O=C(N[Dy])C1(Nc2nc(Nc3ncco3)nc(Nc3cccc4ncccc34)n2)CCCCC1 | BRD4 | 0 |
204,761,588 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)c(C)[nH]1 | sEH | 0 |
182,753,047 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1)NCc1ccncc1 | HSA | 0 |
268,301,176 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1cccc(OC(F)F)c1 | COc1cnc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)nc1 | HSA | 0 |
246,596,488 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1c(N)cccc1Br | Cc1cc(Nc2nc(Nc3cccc(Br)c3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)on1 | HSA | 0 |
48,997,018 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc([N+](=O)[O-])cn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
265,322,325 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCC=C(Cl)Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
46,485,822 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCC1CC(CC(N)=O)CO1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC(O)COc2ccccc2Br)nc(NCC2CC(CC(N)=O)CO2)n1 | BRD4 | 0 |
26,135,328 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ncco1 | NCc1nc(-c2ccsc2)no1 | CN(c1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ncco2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
13,411,384 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(=O)oc2cc(N)ccc12 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1cc(=O)oc2cc(Nc3nc(NCc4ccc(N5CCOCC5)cc4C(F)(F)F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)ccc12 | HSA | 0 |
220,113,165 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | CC(C)(C)c1nnc(CNc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)s1 | BRD4 | 0 |
58,212,801 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc2nccn2c1 | Cc1ccc(Nc2nc(NCC3CCNC(=O)C3)nc(Nc3ccc4nccn4c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
128,406,593 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | sEH | 0 |
162,985,808 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
164,279 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cc(Br)ccn1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2cc(Br)ccn2)n1 | sEH | 0 |
73,996,812 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2cccnc2Cl)n1 | BRD4 | 0 |
147,944,243 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
128,847,840 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1ncnc(=O)[nH]1 | COc1cncc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
146,388,576 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCCCOc3cccc(C)c3C)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)CCOC1 | BRD4 | 0 |
152,459,603 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2cncnc2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 0 |
83,605,375 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCCC1CCOC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCOC3)nc(NCc3cccc(C(F)(F)F)c3)n2)CC1 | HSA | 0 |
3,189,467 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | Br.Br.NCC1CCCN1c1cccnn1 | C#CC[C@@](C)(Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
258,462,948 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc(CN)cc1C#N.Cl | Cc1n[nH]c(N)c1C | COc1ccc(CNc2nc(Nc3[nH]nc(C)c3C)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1C#N | BRD4 | 0 |
65,368,331 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C#CCOc1ccc(CN)cc1.Cl | Cc1nc(CN)sc1C | C#CCOc1ccc(CNc2nc(NCc3nc(C)c(C)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1 | sEH | 0 |
194,564,317 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)CC1 | HSA | 0 |
70,815,128 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1noc2ccc(F)cc12 | Cl.NCCC1CC2(CCC2)CO1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3noc4ccc(F)cc34)n2)c1 | sEH | 0 |
245,723,118 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NCCCN2C(=O)CCC2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
170,403,685 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC(c1cccc(F)c1)N1CCOCC1 | Cc1nnc(CCCNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)s1 | HSA | 0 |
5,428,829 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1CO | COc1cccc(N)n1 | C#CC[C@H](Nc1nc(Nc2cccc(OC)n2)nc(Nc2ncccc2CO)n1)C(=O)N[Dy] | sEH | 0 |
209,859,309 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1nc2ccccc2o1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3nc4ccccc4o3)n2)c1 | BRD4 | 0 |
224,564,174 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CS(=O)CCCCN | CCSCCNc1nc(NCCCCS(C)=O)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
41,867,894 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCCC(=O)NCc1ccccc1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)NCc3ccccc3)nc(NCC3CCNC(=O)C3)n2)c1 | sEH | 0 |
8,395,518 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | CN1CCN(C(=O)CN)CC1 | C=CCC[C@@H](Nc1nc(NCCC2SCCS2)nc(NCC(=O)N2CCN(C)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
20,994,385 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | CCc1cc(N)n[nH]1 | CCCCC(Nc1nc(Nc2cc(CC)[nH]n2)nc(Nc2ccc(Br)nc2OC)n1)C(=O)N[Dy] | HSA | 0 |
28,808,521 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Cl.NCCS(=O)(=O)C1CCOCC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCn2cccnc2=O)nc(NCCS(=O)(=O)C2CCOCC2)n1 | HSA | 0 |
129,529,451 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.Cl.NCC(=O)Nc1nccs1 | O=C(CNc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)Nc1nccs1 | sEH | 0 |
108,382,026 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cn1cc(CNc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
284,798,914 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1nnc(CCCNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
70,314,492 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCC1CC2(CCC2)CO1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCCC3CC4(CCC4)CO3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)CCSC1 | BRD4 | 0 |
35,988,098 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1ccc(Nc2nc(NCCNC(=O)c3cnccn3)nc(NCc3nnc(C(C)(C)C)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
179,683,326 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccncc3Cl)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
58,054,387 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)(=O)c1ccc(N)cc1F | Br.NCc1cccc(Br)n1 | Cc1ccc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(S(C)(=O)=O)c(F)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
251,635,191 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ncc(F)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
149,216,165 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
32,223,521 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCn1cnc2sccc2c1=O | Nc1ccc2c(c1)CC(=O)N2 | COc1cc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3ccc4c(c3)CC(=O)N4)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
142,897,203 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COC(=O)c1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)ccc1F | BRD4 | 0 |
147,967,380 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
109,562,965 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2cncc(F)c2)n1 | HSA | 0 |
138,230,046 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc(N2CCOCC2)cc1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 0 |
272,503,125 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CN(C)C1(CNc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)CCSC1 | BRD4 | 0 |
267,911,855 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2cccc3cnccc23)n1)N[Dy] | sEH | 0 |
141,385,754 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
147,993,341 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ccc(F)nc2)n1 | sEH | 0 |
215,385,139 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
91,645,842 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cn1nnc(N)n1 | CN(C)C1(CNc2nc(Nc3nnn(C)n3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
2,565,234 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc([N+](=O)[O-])c(Cl)cc1N | N#Cc1cnc2c(C#N)cnn2c1N | C#CC[C@@](C)(Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C(=O)N[Dy] | BRD4 | 0 |
9,879,289 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | NCC1(N2CCOCC2)CC1 | C=CC[C@H](Nc1nc(NCCCCC2(C)OCCO2)nc(NCC2(N3CCOCC3)CC2)n1)C(=O)N[Dy] | HSA | 0 |
257,671,213 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC1C=CCC1 | Nc1c(O)ncnc1O | O=C(C[C@@H](Nc1nc(NCC2C=CCC2)nc(Nc2c(O)ncnc2O)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
150,333,995 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CC1=O | sEH | 0 |
28,099,559 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(Cl)nnc1Cl | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(Nc3cc(Cl)nnc3Cl)n2)c1 | sEH | 0 |
113,695,957 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCc3nc(C)ccc3O)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1 | HSA | 0 |
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