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 |
|---|---|---|---|---|---|---|
286,487,579 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2ncccc2F)nc(Nc2nc(Cl)ncc2Cl)n1 | sEH | 0 |
238,618,282 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(=O)c1cccc(N)c1 | Nc1nc(F)nc2nc[nH]c12 | CC(=O)c1cccc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)c1 | HSA | 0 |
241,224,311 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1sc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c(C#N)c1C | sEH | 0 |
39,705,663 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.Cn1cc(N)ccc1=O | COc1cccc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ccc(=O)n(C)c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
8,378,872 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(C(F)F)CC1 | Nc1ccc2c(c1)COC2=O | C=CCC[C@@H](Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | HSA | 0 |
157,246,726 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)ccc1O | HSA | 0 |
81,773,643 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | NCCOc1cccnc1 | CC(O)(CNc1nc(NCCOc2cccnc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)CN1CCOCC1 | BRD4 | 0 |
249,520,318 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cl.NCc1cc(C(F)(F)F)co1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4cc(C(F)(F)F)co4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc21 | HSA | 0 |
182,608,845 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2nc3ccccc3o2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
128,304,706 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2c3ccccc3nc3ccccc23)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
61,467,580 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | CN(C)c1cccnc1CN | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ncccc2N(C)C)nc(NCc2cncn2C)n1 | HSA | 0 |
248,235,953 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(F)ccn1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cc(F)ccn2)n1)N[Dy] | sEH | 0 |
78,166,842 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(NC3(C(=O)N[Dy])CCCC3)n2)c1 | BRD4 | 0 |
112,660,552 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cl.NCC(O)c1ccncc1 | Cc1sc(C)c(CNc2nc(NCC(O)c3ccncc3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1Br | HSA | 0 |
62,776,377 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cn1cc(C[C@@H](Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc(C#C[Si](C)(C)C)nc3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
249,106,129 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc(F)cc1Cl | N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c([N+](=O)[O-])c1 | HSA | 0 |
54,081,336 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1ccc(N)n1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(Nc3ccn(C)n3)n2)c1C | BRD4 | 0 |
189,329,077 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1ccc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(C(F)(F)F)c1 | HSA | 0 |
52,207,123 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccnc1F | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1cc(C)c(Nc2nc(Nc3cccnc3F)nc(Nc3c(Cl)nc(C)nc3Cl)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
93,551,429 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
96,284,769 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3cnccc3C)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
10,297,017 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc2n(n1)CCCO2 | COc1ccccc1-c1nnc(N)s1 | C=CC[C@H](Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2nnc(-c3ccccc3OC)s2)n1)C(=O)N[Dy] | BRD4 | 0 |
151,616,364 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | Nc1cc[nH]c(=O)c1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
199,938,998 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | CC(CN)Cn1cccn1 | CC(CNc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1)Cn1cccn1 | sEH | 0 |
245,195,972 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1ccc2c(c1)C(=O)CCC2 | CC1(C)CC(CCNc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)C(=O)N1 | sEH | 0 |
67,928,215 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)on1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4cc(C)no4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
166,310,791 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccccc3C#N)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)sc1Br | HSA | 0 |
222,086,629 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
9,100,708 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1nc2ccccc2s1 | C=CC[C@@H](Nc1nc(Nc2nc3ccccc3s2)nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)n1)C(=O)N[Dy] | HSA | 0 |
8,311,303 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cc(C2(CN)CCCO2)cn1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | C=CCC[C@@H](Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(NCC2(c3cnn(C)c3)CCCO2)n1)C(=O)N[Dy] | HSA | 0 |
281,035,763 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
31,250,363 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCC1(OCCO)CCC1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3(OCCO)CCC3)nc(Nc3nc(Cl)c(C=O)c(Cl)n3)n2)cn1 | sEH | 0 |
255,880,301 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(C[C@@H](Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccc([N+](=O)[O-])cn2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
129,307,890 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
111,308,337 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cn1ncc2cc(N)ccc21 | COC(=O)c1ccc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1OC | BRD4 | 0 |
6,253,546 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(F)cc(F)c1 | Cc1cc(N)n[nH]1 | C=CCC(CC=C)(Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(C)[nH]n2)n1)C(=O)N[Dy] | HSA | 0 |
167,707,195 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3cnc(Cl)cc3Cl)n2)c1 | HSA | 0 |
39,239,426 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(=O)Nc1cccc(N)n1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1cccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cccc(NC(C)=O)n3)n2)c1C(=O)N[Dy] | sEH | 0 |
204,087,970 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.Cl.NCC(O)c1ccncc1 | Cc1cc(F)ccc1Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | HSA | 0 |
129,073,212 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3ncccc3F)nc(NCC3CCCN3c3cccnn3)n2)C1 | BRD4 | 0 |
67,852,530 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ncccc1N | Cl.NCc1noc2ccc(F)cc12 | COc1ncccc1Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
97,957,669 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2ncccc2F)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
163,824,386 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1cccc2oc(CCNc3nc(NCC4(c5ccc(Cl)cc5Cl)CCCC4)nc(Nc4cc(C(=O)N[Dy])ccc4Br)n3)nc12 | sEH | 0 |
185,765,605 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCC3(F)CCOC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)cc1F | HSA | 0 |
255,483,031 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC(F)(F)C1CC1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC(F)(F)C2CC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
61,711,420 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Nc1ncnc2[nH]cnc12 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(F)c2C#N)nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 0 |
166,408,486 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCC1CCCOC1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3CCCOC3)n2)c1 | HSA | 0 |
164,810,437 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Nc1nc2cc(Br)ccn2n1 | COc1ncc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cn1 | HSA | 0 |
86,569,201 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])[C@H](Nc1nc(NCc2cn[nH]c2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C1CCCCC1 | HSA | 0 |
146,837,252 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
17,775,134 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1n[nH]c2ncccc12 | Cc1cc(C)c(CNc2nc(Nc3n[nH]c4ncccc34)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(=O)[nH]1 | sEH | 0 |
116,313,053 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)NC1CCC1 | sEH | 0 |
111,408,160 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1ccnc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n1 | HSA | 0 |
185,530,535 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCC3(SC)CCOCC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)c(Cl)c1 | sEH | 0 |
277,727,444 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1nccc(Cl)n1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(Nc2nccc(Cl)n2)nc(Nc2cccnc2F)n1)N[Dy] | sEH | 0 |
143,433,807 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1ccc(Cl)cn1 | N#Cc1ccnc(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1 | BRD4 | 0 |
239,082,243 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4cc(Br)cc5cccnc45)nc(NC4(CC(=O)N[Dy])CCCCC4)n3)ccc2n1 | BRD4 | 0 |
104,238,972 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3(O)CCSC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
191,176,821 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4cnccc4s3)nc(NCc3cn(C(F)F)c4ccccc34)n2)c(F)c1 | BRD4 | 0 |
264,239,461 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.NCC1C=CCC1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NCC2C=CCC2)n1)N[Dy] | HSA | 0 |
213,018,458 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 0 |
269,417,979 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1nc2ccccc2o1 | CSC1(CNc2nc(Nc3nc4ccccc4o3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CCOCC1 | BRD4 | 0 |
22,706,608 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc(F)nc1 | Nc1ccc(Cl)nc1 | CCOc1cc(Nc2nc(Nc3ccc(F)nc3)nc(Nc3ccc(Cl)nc3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
53,144,651 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | NCc1cc2c(s1)CCSC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc(CO)ccn2)n1 | sEH | 0 |
206,322,049 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1nc(CCN)sc1C | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3nc(C)c(C)s3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1C | HSA | 0 |
28,695,236 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(C)nn2-c2ccccc2)n1 | sEH | 0 |
243,462,672 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3nc4cnccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)nc1C | BRD4 | 0 |
217,467,152 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cocn4)nc(Nc4cccnc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
131,198,190 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cl.NCc1nnc2ncccn12 | NC(=O)N1CCC(CNc2nc(NCc3nnc4ncccn34)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)C1 | BRD4 | 0 |
191,101,816 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cl.NCc1ccc[nH]c1=O | Cc1nccn1-c1ncccc1CNc1nc(NCc2ccc[nH]c2=O)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
155,422,705 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCc1ccc2[nH]ccc2c1 | N#Cc1ncc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
1,452,592 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1Cl | COc1ncc(N)cn1 | C#CC[C@@H](Nc1nc(Nc2cnc(OC)nc2)nc(Nc2ccc(Cl)c(C)c2)n1)C(=O)N[Dy] | HSA | 0 |
136,706,201 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 0 |
294,860,469 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(F)ccc1N | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
74,307,055 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCc1cnc(-c2ccccc2)s1 | COCC1(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
168,351,696 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCc3nccn3C(F)F)nc(NCC3CCOC4(CCOCC4)C3)n2)c1 | BRD4 | 0 |
153,911,886 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1ccc(F)c([N+](=O)[O-])c1 | COc1nc(Cl)ncc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
15,430,020 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(=O)c1cc(N)ccc1Cl | Cc1conc1CN | COC(=O)c1cc(Nc2nc(NCc3nocc3C)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
217,266,512 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | NCc1c(Br)cncc1Br | N=C(CCCN)Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
122,842,524 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCc1cnc(-c2ccccc2)o1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
202,360,849 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | NCc1cccc2c1OCO2 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCc2cccc3c2OCO3)n1 | HSA | 0 |
1,417,894 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)o1.Cl | NCc1noc2c1COCC2 | C#CC[C@@H](Nc1nc(NCc2ccc(SC)o2)nc(NCc2noc3c2COCC3)n1)C(=O)N[Dy] | HSA | 0 |
67,566,513 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C=CCSCCN | CSCc1nnc(CN)[nH]1.Cl | C=CCSCCNc1nc(NCc2nnc(CSC)[nH]2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
152,044,063 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
259,762,719 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCC=Cc1cccnc1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1 | BRD4 | 0 |
177,475,087 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
203,283,802 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | HSA | 0 |
118,718,366 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c(CO)c1 | sEH | 0 |
258,063,370 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2[nH]ncc2c1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@@H](Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
73,148,888 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1nccc2cccnc12 | CN1CCN(C(=O)CNc2nc(Nc3nccc4cccnc34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
242,751,463 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)CC1 | HSA | 0 |
56,167,355 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCC1(CO)CC=CC1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCC3(CO)CC=CC3)n2)cc1 | sEH | 0 |
122,602,709 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCCC2CCCC2(F)F)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
289,361,109 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCc2ccc[nH]c2=O)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
198,045,195 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3nc4c(s3)CCCC4)n2)ccc1Cl | BRD4 | 0 |
198,814,659 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
218,948,400 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | BRD4 | 0 |
6,268,593 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | NCC12CC=CC(C1)OC2 | C=CCC(CC=C)(Nc1nc(NCc2ccccc2N2CCOCC2)nc(NCC23CC=CC(C2)OC3)n1)C(=O)N[Dy] | BRD4 | 0 |
227,179,690 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC4CCCC5(CCC5)C4O)nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)n3)sc2c1 | HSA | 0 |
76,217,825 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COC(C)(CN)C1CC1 | COC(C)(CNc1nc(Nc2nc(Cl)ccc2Cl)nc(NC2(C(=O)N[Dy])CC2)n1)C1CC1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.