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 |
|---|---|---|---|---|---|---|
220,966,522 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)nc1Cl | HSA | 0 |
233,668,084 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1nccn1-c1ccccc1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCc2nccn2-c2ccccc2)nc(N2CCC(C(=O)N[Dy])C2)n1 | HSA | 0 |
254,417,932 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)CC1=O | HSA | 0 |
113,544,744 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2cc(Cl)c(F)cc2OC)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
191,668,263 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccnc(Cl)c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c(F)c1 | BRD4 | 0 |
108,018,278 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CC1(CN)CCC2(CC1)OCCO2 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4(C)CCC5(CC4)OCCO5)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
227,176,375 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | HSA | 0 |
122,430,834 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(Nc3cnccc3C)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
214,448 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | COc1ccncc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cnccc2OC)nc(NCC(F)(F)C2(OC)CCOCC2)n1 | sEH | 0 |
67,602,730 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)OC(C)(C)C.Cl | Cl.Nc1cc(O)ccn1 | CC(CNc1nc(Nc2cc(O)ccn2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1)OC(C)(C)C | HSA | 0 |
203,146,021 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2cccc(-n3ccnn3)c2)n1 | HSA | 0 |
219,834,132 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
75,946,427 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccncc1Cl | O=C(N[Dy])C1(Nc2nc(NCCC3SCCS3)nc(Nc3ccncc3Cl)n2)CC1 | sEH | 0 |
162,616,758 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COc1ccncc1CNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | BRD4 | 0 |
220,896,253 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1cncc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3ccccc3N3CCOCC3)n2)n1 | HSA | 0 |
85,340,028 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)ccn1 | BRD4 | 0 |
1,911,919 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | N#Cc1cccnc1N | C#CC[C@@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ncccc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
286,044,369 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCCCOc2cccc(F)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | BRD4 | 0 |
286,884,265 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | Cn1c(=O)cc(N)[nH]c1=O | Cc1cc(Cl)ncc1Nc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
268,914,695 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
257,961,634 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | HSA | 0 |
93,865,228 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COC(=O)c1c[nH]nc1N | COC(=O)c1cc(Nc2nc(Nc3n[nH]cc3C(=O)OC)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1C | HSA | 0 |
70,385,326 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnoc1C1CC1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCc3cnoc3C3CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)CCOCC1 | HSA | 0 |
200,218,676 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 0 |
72,955,919 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4nc(NCc5ccc(F)cc5)ccc4[N+](=O)[O-])nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2N1 | sEH | 0 |
41,826,016 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cnc(N)s1 | CC12CCC(CN)(C1)OC2.Cl | Cc1cnc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
193,113,254 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cc1nc(CN)oc1C.Cl.Cl | COc1ccc(O)c(Nc2nc(NCc3nc(C)c(C)o3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1 | sEH | 0 |
201,292,380 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1cocn1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cocn3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)CC1 | BRD4 | 0 |
1,250,197 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(Cc2ccccc2N)CC1 | Cn1nnc(N)n1 | C#CC[C@@H](Nc1nc(Nc2nnn(C)n2)nc(Nc2ccccc2CN2CCN(C)CC2)n1)C(=O)N[Dy] | HSA | 0 |
184,335,745 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC2(OC)CCC2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | HSA | 0 |
203,714,743 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ncccc3CO)n2)nnc1Cl | HSA | 0 |
86,772,534 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | N#Cc1ccc(Nc2nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1C(F)(F)F | BRD4 | 0 |
74,527,962 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1ncnc2[nH]cnc12 | Cc1nccn1-c1ncccc1CNc1nc(Nc2ncnc3[nH]cnc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
237,965,443 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CC1(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(NCC(=O)Nc3nccs3)n2)CCCCC1)N[Dy] | HSA | 0 |
269,894,512 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCC1(N2CCOCC2)CC1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NCC2(N3CCOCC3)CC2)n1)N[Dy] | HSA | 0 |
279,854,136 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4ccc5c(c4)C(=O)CCC5)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 0 |
78,886,346 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3nccnc3C)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c(F)c1 | sEH | 0 |
100,340,832 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
32,071,401 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCCNC(=O)c1cnccn1 | Nc1nc[nH]n1 | COc1cc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3nc[nH]n3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
83,281,458 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc(Cl)nc(Cl)n1 | O=c1c2sccc2ncn1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
153,854,947 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1cnccn1 | COc1cc(CNc2nc(Nc3cnccn3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
134,519,291 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCc3nccc4[nH]ccc34)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | sEH | 0 |
153,297,218 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CC(O)CCN | CC(O)CCNc1nc(NCCN2CC3CCC2C3)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
209,787,262 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2cccc(C(=O)N[Dy])c2)n1)c1ccsc1 | HSA | 0 |
250,516,283 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CCOCC1 | sEH | 0 |
165,815,141 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CC(CN)OC(C)(C)C.Cl | COC1(OC)CC(CNc2nc(NCC(C)OC(C)(C)C)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)C1 | sEH | 0 |
275,488,315 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc([N+](=O)[O-])c(F)c1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(C[C@H](Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 0 |
262,007,423 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NCC(c1cccs1)N1CCOCC1 | N#Cc1ccc(CNc2nc(NCC(c3cccs3)N3CCOCC3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)nc1 | sEH | 0 |
89,311,184 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ncccc2CO)n1 | sEH | 0 |
137,858,159 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCCC3CCCC3(F)F)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)n1C | sEH | 0 |
100,002,835 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cc(F)c(F)c(F)c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
196,907,300 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)C(=O)N1 | sEH | 0 |
169,939 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC(CN)S(C)=O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)S(C)=O)nc(Nc2ccc(C(=O)NC)c(F)c2)n1 | HSA | 0 |
22,989,867 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cn1ncc(C#N)c1N | CCOC(=O)c1csc(Nc2nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)nc(Nc3c(C#N)cnn3C)n2)n1 | BRD4 | 0 |
4,375,013 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCN | NCC(c1cccs1)N1CCOCC1 | C#CC[C@H](Nc1nc(NCCOCC=C)nc(NCC(c2cccs2)N2CCOCC2)n1)C(=O)N[Dy] | sEH | 0 |
255,652,114 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | N#Cc1ccnc(N)c1 | Cl.NCCNC(=O)c1ccn[nH]1 | N#Cc1ccnc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
7,620,640 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nnc(S)s1 | NCc1ccc(C(=O)N2CCCC2)cc1 | C=CCC(Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2nnc(S)s2)n1)C(=O)N[Dy] | HSA | 0 |
262,107,529 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1nc(Br)cn2ccnc12 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3nc(Br)cn4ccnc34)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)CC1 | HSA | 0 |
237,455,367 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(Cl)cc(Cl)n1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2nc(Cl)cc(Cl)n2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
19,215,894 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 0 |
233,811,889 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1nc2cc(F)ccc2o1 | NCCN1CCCOCC1 | O=C(N[Dy])C1CCN(c2nc(NCCN3CCCOCC3)nc(NCc3nc4cc(F)ccc4o3)n2)C1 | HSA | 0 |
229,593,744 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
184,083,356 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
60,973,376 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ncc(Cl)c(Cl)n1 | Cl.NCc1cnc(Cl)s1 | Cc1cccc(Nc2nc(NCc3cnc(Cl)s3)nc(Nc3ncc(Cl)c(Cl)n3)n2)c1C(=O)N[Dy] | sEH | 0 |
88,744,657 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCC(F)(F)C(F)(F)F)n1 | HSA | 0 |
34,856,106 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nnc(S)s1 | N#Cc1c(N)sc2c1CCCC2 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nnc(S)s3)nc(Nc3sc4c(c3C#N)CCCC4)n2)c1 | BRD4 | 0 |
31,939,557 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc(F)cc1F | COc1cc(Nc2nc(Nc3ccc(F)cc3F)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
147,305,214 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(F)c(OC)c(F)c4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
235,574,496 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.Cl.NCCN1CCS(=O)CC1 | COc1cc(F)ccc1Nc1nc(NCCN2CCS(=O)CC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
33,625,247 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cc(N)n[nH]1 | COc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(C)[nH]n3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
214,208,309 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ncon2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 0 |
249,619,282 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CCSCCNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
261,240,471 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Cl)nc(Cl)n2)n1)c1cccs1)N[Dy] | BRD4 | 0 |
244,839,785 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCc1cccnc1OC(F)F | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCc2cccnc2OC(F)F)n1)N[Dy] | sEH | 0 |
96,575,797 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4ccc(C#N)cc4[N+](=O)[O-])nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)(C1)OC2 | HSA | 0 |
161,575,434 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1c(F)cccc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | BRD4 | 0 |
280,529,695 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCc1cnc(-c2ccccc2)s1 | N#CC1(NC(=O)CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)CC1 | HSA | 0 |
222,762,193 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1(O)CCCC1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4cncc(F)c4)nc(NCC4(O)CCCC4)n3)n2)cc1 | HSA | 0 |
30,418,774 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCC(F)(F)C(N)=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2cccnc2[N+](=O)[O-])n1 | HSA | 0 |
159,801,922 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3(O)CCCC3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)o1 | HSA | 0 |
156,195,903 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCC1(F)CCOC1 | Cc1cccc(OCCCNc2nc(NCC3(F)CCOC3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
149,875,889 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
9,999,470 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cscc1N.Cl | Br.Br.NCC1CCCN1c1cccnn1 | C=CC[C@H](Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cscc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
10,907,261 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | C=CCNC(=O)CN.Cl | Nc1nc2ccccc2s1 | C=CCNC(=O)CNc1nc(Nc2nc3ccccc3s2)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | sEH | 0 |
120,344,822 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2cnsc2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
129,984,373 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3ncc(C#N)cc3C)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
216,010,569 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1nc2cc(Br)ccn2n1 | COc1cnc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
2,504,847 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | Cn1cc(C2(CN)CCCO2)cn1 | C#CC[C@@](C)(Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(NCC2(c3cnn(C)c3)CCCO2)n1)C(=O)N[Dy] | BRD4 | 0 |
262,433,919 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | NCC1CCCn2ccnc21 | O=C(C[C@@H]1CCCN1c1nc(NCC2CCCn3ccnc32)nc(Nc2ccc3c(c2)OCO3)n1)N[Dy] | BRD4 | 0 |
223,150,687 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)cc1Cl | HSA | 0 |
3,240,408 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])cn1 | CC(C)(CN)CCS(C)(=O)=O.Cl | C#CC[C@@](C)(Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc2ncc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
223,991,102 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCc2ccc[nH]c2=O)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
257,746,276 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCCn1cnnn1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(C[C@@H](Nc1nc(NCCn2cnnn2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
158,215,939 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | HSA | 0 |
107,058,955 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCC1(C2CC2)CCCO1 | COc1nc(Br)ccc1Nc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | HSA | 0 |
215,307,425 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2cc(O)ccn2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | sEH | 0 |
285,751,774 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | NCc1cn2cc(Cl)ccc2n1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4cn5cc(Cl)ccc5n4)nc(N4Cc5ccccc5C[C@H]4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
51,768,379 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1CC12CCOCC2 | NCc1nc(-c2ccsc2)no1 | Cc1cc(C)c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3CC34CCOCC4)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
187,691,150 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cnc(OC)c(C(F)(F)F)c2)n1 | sEH | 0 |
222,710,020 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cc(=O)[nH]c(=S)[nH]1 | Cn1cncc1CNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | HSA | 0 |
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