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 |
|---|---|---|---|---|---|---|
198,314,248 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
273,360,916 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncccc1F | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2ncccc2F)nc(Nc2cccc3cnccc23)n1)N[Dy] | HSA | 1 |
127,388,752 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cn[nH]c2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
83,801,189 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)c2)n1 | sEH | 1 |
52,081,104 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(C)C1(CN)CCSC1 | Cc1cc(C)c(Nc2nc(NCC3(N(C)C)CCSC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
247,743,451 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCCC(=O)NCc1ccccc1 | Cc1nc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] | HSA | 1 |
44,143,631 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
82,350,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3)nc(NCc3cc4ccccc4[nH]c3=O)n2)CC1 | sEH | 1 |
162,837,730 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc4cc(F)ccc4o3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
218,003,234 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cn1 | sEH | 1 |
97,835,781 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
74,750,918 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
38,324,059 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1ccsc1CN | COC(=O)c1cncc(Nc2nc(NCc3sccc3C)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
154,570,440 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc(C(F)F)on1 | O=C1NCc2cc(Nc3nc(NCc4cc(C(F)F)on4)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
121,024,906 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccc5[nH]c(C)cc5c4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)nc2)CC1 | HSA | 1 |
17,572,082 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)CC(Nc1nc(NCc2cccnc2N(C)C)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | sEH | 1 |
264,605,424 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc5c(c4)CCCC5=O)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)cc12 | BRD4 | 1 |
92,275,148 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1noc2c1COCC2 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(NCc2noc3c2COCC3)n1 | sEH | 1 |
177,003,616 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCc3cncc(F)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)CCN1 | HSA | 1 |
266,134,901 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC2CCCC2NS(C)(=O)=O)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
210,266,407 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nncs3)n2)n1 | HSA | 1 |
82,392,740 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(c5cnn(C)c5)CCCO4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
83,692,826 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 1 |
82,451,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | NCc1sncc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3sncc3Br)nc(NCC3(O)CCSC3)n2)CC1 | sEH | 1 |
14,526,999 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cc1cc(N)ccc1O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(O)c(C)c3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
17,510,479 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC12CCC(CN)(C1)OC2.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | CC(C)CC(Nc1nc(NCC23CCC(C)(CO2)C3)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
19,163,907 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1C | BRD4 | 1 |
18,665,954 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.NCc1nnc2ncccn12 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | sEH | 1 |
83,750,333 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1 | sEH | 1 |
110,090,391 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1)S(N)(=O)=O | BRD4 | 1 |
234,259,123 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(=O)c1ccc(N)c(F)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(C(C)=O)cc2F)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 1 |
68,662,221 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(=O)c1ccc(N)c(F)c1 | Cl.Cn1cc(N)ccc1=O | CC(=O)c1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c(F)c1 | BRD4 | 1 |
121,500,914 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1cc(CO)ccn1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2cc(CO)ccn2)n1 | sEH | 1 |
30,260,638 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCc1nnc2ncccn12 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cc(Br)ccc2CO)n1 | HSA | 1 |
81,892,481 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1cc(C(F)(F)F)cnc1Cl | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)cc1C | sEH | 1 |
285,359,169 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4ccnc(-c5ccccc5)c4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,755,667 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Nc1cc[nH]c(=O)n1 | O=C1OCc2cc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc[nH]c(=O)n4)n3)ccc21 | sEH | 1 |
20,117,065 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CC12CCC(CN)(C1)OC2.Cl | CCC(C)C(Nc1nc(NCc2cncc(F)c2)nc(NCC23CCC(C)(CO2)C3)n1)C(=O)N[Dy] | HSA | 1 |
76,244,323 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1(Nc2nc(Nc3n[nH]c4cc(F)ccc34)nc(Nc3nccc4cccnc34)n2)CC1 | HSA | 1 |
6,940,366 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccc(N)c1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | C=CCC(Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cccc(C)c2Cl)n1)C(=O)N[Dy] | HSA | 1 |
260,715,049 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1c(N)cccc1F | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc(F)c3C)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)sc1Br | HSA | 1 |
177,452,874 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
55,559,506 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1cnns1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnns2)nc(Nc2nncs2)n1 | HSA | 1 |
260,648,130 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1ccc(N)cc1[N+](=O)[O-] | CC(=O)SCCN.Cl | COc1ccc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
17,840,595 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.Nc1ccc(O)cc1Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc(O)cc3Cl)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
83,419,106 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccncc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
83,495,453 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCCc1ncc(Br)s1 | N#Cc1c(Nc2nc(NCCc3ncc(Br)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)sc2c1CCCC2 | sEH | 1 |
91,296,627 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
81,747,800 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(C)C(=O)N3CCCC3)n2)oc1C | sEH | 1 |
82,348,283 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | NCCc1ccncc1F | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccncc3F)nc(NCc3cc(C(F)(F)F)co3)n2)CC1 | sEH | 1 |
96,164,035 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)n1 | HSA | 1 |
82,687,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(F)n2)n1 | sEH | 1 |
83,737,844 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1nccc(=O)[nH]1 | O=c1ccnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)[nH]1 | sEH | 1 |
83,035,571 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1cc(F)cc(F)c1 | COc1cc(C#N)c(F)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2)n1 | sEH | 1 |
83,521,595 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
191,131,474 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)s1 | HSA | 1 |
20,361,107 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(C(F)F)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCC(C)C(Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | sEH | 1 |
65,879,272 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cnc(Cl)cn1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3cnc(Cl)cn3)n2)cc1 | HSA | 1 |
82,471,310 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
261,256,866 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2nccn2c1 | O=C(C[C@@H](Nc1nc(Nc2ccc3nccn3c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccs1)N[Dy] | BRD4 | 1 |
208,086,046 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3nncs3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)[nH]1 | HSA | 1 |
83,122,175 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)o1 | sEH | 1 |
208,067,437 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
82,290,986 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC=C(Cl)Cl)nc(NCC3CCN(CC(F)F)CC3)n2)CC1 | sEH | 1 |
180,436,054 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
275,422,224 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)ccc21 | BRD4 | 1 |
17,715,045 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCCCOc3ccccc3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 1 |
18,554,920 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1ccc(O)c(N)c1 | N#Cc1c[nH]nc1N | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(Nc2n[nH]cc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
33,560,202 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(-c2ncc[nH]2)cc1 | COc1cc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
187,326,220 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCCOc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCOc3cccnc3)nc(Nc3cncc(F)c3)n2)cc1[N+](=O)[O-] | HSA | 1 |
83,622,368 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCCc1ncc(Br)s1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCc3ncc(Br)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
119,510,000 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCCC2CSC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 1 |
111,776,966 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cncc(F)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cncc(F)c2)n1)C1CC1 | sEH | 1 |
53,485,072 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4c(C(=O)N[Dy])ccc(C)c4C)n3)nc2)CC1 | HSA | 1 |
18,379,686 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2[nH]ncc2c1 | NCc1cc2c(s1)CCSC2 | CC(C)CC(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3[nH]ncc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
195,481,915 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3nc(F)nc4nc[nH]c34)n2)cn1 | HSA | 1 |
53,881,463 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCc3ccc(O)c4ncccc34)n2)c1C | sEH | 1 |
82,450,682 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(Br)no3)nc(NCC3(O)CCSC3)n2)CC1 | sEH | 1 |
51,319,235 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOC(=O)c1ncccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | sEH | 1 |
66,102,545 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(CO)CC2C=CC1C2 | NCc1cc(F)cc(F)c1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cc(F)cc(F)c3)nc(NCC3(CO)CC4C=CC3C4)n2)cc1 | sEH | 1 |
18,616,974 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CCN(CCCNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)S(C)(=O)=O | BRD4 | 1 |
279,033,121 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ccc(F)cc1Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(F)cc3Cl)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)C1 | HSA | 1 |
10,335,816 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1cc(N)n[nH]1 | C=CC[C@H](Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(C)[nH]n2)n1)C(=O)N[Dy] | BRD4 | 1 |
30,292,933 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
55,586,172 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(=O)SCCN.Cl | Nc1ncc[nH]c1=O | CC(=O)SCCNc1nc(Nc2ncc[nH]c2=O)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
277,278,863 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)n1 | sEH | 1 |
191,424,048 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCCC3CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1C | BRD4 | 1 |
83,687,105 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 1 |
83,140,391 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)n1 | sEH | 1 |
134,267,952 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1ccc2c(c1)CNC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,783,730 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3nccnc3Cl)n2)CC1 | sEH | 1 |
18,648,534 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCS(=O)(=O)N1CC(CN)C1.Cl | Cl.NCC1Cc2ccccc2NC1=O | CCS(=O)(=O)N1CC(CNc2nc(NCC3Cc4ccccc4NC3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)C1 | BRD4 | 1 |
19,551,753 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
82,003,853 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Br)nc2OC)n1 | sEH | 1 |
265,247,117 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
16,169,920 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(F)nc1 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)nc3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
66,140,327 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1SCCS1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3SCCS3)nc(NCC(O)c3ccc(Cl)s3)n2)cc1 | sEH | 1 |
155,465,985 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCCC2CCOC2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
54,470,129 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1nncs1 | Nc1nc2ccc(Cl)cc2o1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(Nc3nncs3)n2)c1C | sEH | 1 |
61,033,053 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCC1CN2CCN1CC2 | CC(=O)SCCNc1nc(NCC2CN3CCN2CC3)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
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