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 |
|---|---|---|---|---|---|---|
278,954,521 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | NCc1sncc1Br | CC(CCNc1nc(NCc2sncc2Br)nc(N2CCCC[C@H]2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
92,533,470 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1nc(F)cc(F)n1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(Nc2cncc(Cl)n2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 0 |
293,252,870 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | Cc1nn(CCN)c(C)c1Cl | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
78,586,287 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.NCc1ccc[nH]c1=O | CN(C)c1ncccc1CNc1nc(NCc2ccc[nH]c2=O)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
242,326,666 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCC1CCNC(=O)C1 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCC3CCNC(=O)C3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)CC1 | HSA | 0 |
196,997,004 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCCn2cccnc2=O)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | BRD4 | 0 |
692,353 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(Nc2nccn2C)n1 | HSA | 0 |
140,047,582 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Nc1nnc(S)s1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2nnc(S)s2)n1 | HSA | 0 |
215,710,747 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])nc(Nc2ncncc2Br)n1)S(C)=O | HSA | 0 |
48,992,257 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(Cl)cc1F | Nc1nc(Br)cn2ccnc12 | Cc1cc(Br)c(Nc2nc(Nc3ncc(Cl)cc3F)nc(Nc3nc(Br)cn4ccnc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
149,312,496 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
69,732,564 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C#Cc1cccc(N)c1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | C#Cc1cccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)c1 | BRD4 | 0 |
86,506,589 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cn1cc(C(F)F)c(CN)n1 | Cc1nn(C)c2ncc(CNc3nc(NCc4nn(C)cc4C(F)F)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)cc12 | sEH | 0 |
129,149,240 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCc3nccn3-c3ccccc3)n2)C1 | sEH | 0 |
77,220,724 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C1CCc2cc(Nc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc(NC4(C(=O)N[Dy])CCC4)n3)ccc21 | HSA | 0 |
138,817,351 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | N=C(CCCN)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | HSA | 0 |
90,262,570 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(O)cn4)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
223,126,379 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Nc1cnc(Cl)nc1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(Nc4cnc(Cl)nc4)nc(Nc4cc(F)ccn4)n3)n2)cc1 | sEH | 0 |
202,576,551 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2ccc3nccn3c2)n1 | BRD4 | 0 |
265,167,827 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cn1cc(C(F)F)c(CN)n1 | Cc1cnc(O)c(Nc2nc(NCc3nn(C)cc3C(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 0 |
168,786,461 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ccnc(Cl)n3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)c1 | sEH | 0 |
177,956,374 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cl.NCC1CC12CCOCC2 | Cc1cc(Nc2nc(NCC3CC34CCOCC4)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
29,070,268 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.Cl.NCc1nc2cnccc2s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3cnccc3s2)nc(NCC2(OCCO)CCC2)n1 | HSA | 0 |
97,367,788 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)o1 | HSA | 0 |
76,835,953 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2CCCOC2)nc(NC2(C(=O)N[Dy])CCC2)n1 | HSA | 0 |
292,058,552 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1cc(CO)ccn1 | CC1(F)CCN(CCNc2nc(Nc3cc(CO)ccn3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)C1 | sEH | 0 |
180,905,823 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCC(C)OC(C)(C)C)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
169,944,786 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCC1(C2CC2)CCCO1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
173,605,562 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc(C)nc(N)n1 | Cc1cc(Nc2nc(Nc3nc(C)cc(C)n3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)on1 | sEH | 0 |
227,450,648 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4nccc(-c5cccnc5)n4)nc(Nc4c5c(cc6c4CCC6)CCC5)n3)sc2c1 | sEH | 0 |
171,801,927 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
116,259,773 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC[C@@H]4COC[C@H]4O)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)cc12 | sEH | 0 |
273,700,095 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1cc(CN)c2ccccc2n1 | Cl.NCC1CC2(C1)CC2(F)F | COc1cc(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c2ccccc2n1 | BRD4 | 0 |
1,358,682 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | NCC1CS(=O)(=O)c2ccccc21 | C#CC[C@@H](Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
252,425,468 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2cc(C(F)F)on2)n1)N[Dy] | sEH | 0 |
208,942,166 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CS(=O)CCCCN | CS(=O)CCCCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
168,948,267 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | N#Cc1cc(F)ccc1N | CC1=CCN(CCNc2nc(Nc3ccc(F)cc3C#N)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
92,459,038 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 0 |
273,641,506 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COC(=O)c1ccc(N)cc1O | N#Cc1nc[nH]c1N | COC(=O)c1ccc(Nc2nc(Nc3[nH]cnc3C#N)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1O | HSA | 0 |
215,902,086 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | Cc1nc(Cl)c(N)c(Cl)n1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])nc(Nc2c(Cl)nc(C)nc2Cl)n1 | BRD4 | 0 |
247,177,848 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1nc(F)cc(F)n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2nc(F)cc(F)n2)n1)N[Dy] | BRD4 | 0 |
203,818,914 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCS(=O)(=O)N4CC(C)OC(C)C4)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)ccc2[nH]1 | BRD4 | 0 |
293,232,584 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CC(CN)c1c(Cl)cccc1Cl | CNC(=O)C(O)CNc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
73,205,799 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1ccc(O)cc1C(F)(F)F | COC(CNc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 0 |
208,838,809 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCC23CC=CC(C2)OC3)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)NCCN1CCOCC1 | HSA | 0 |
170,941,432 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3cccc(OC(F)F)c3)n2)c1Cl | HSA | 0 |
29,172,763 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc(Nc4c(C(=O)N[Dy])ccc(F)c4OC)n3)c2cc1OC | HSA | 0 |
114,752,048 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1cc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1O | sEH | 0 |
49,957,026 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | CC(O)(CN)c1ccsc1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC(C)(O)c2ccsc2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | BRD4 | 0 |
288,098,027 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCCN2CCS(=O)CC2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
79,410,786 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CC(O)CCN | CC(O)CCNc1nc(Nc2ccc3cn[nH]c3c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
141,930,366 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | NCc1cccc(N2CCOCC2)c1 | COc1ncccc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
153,155,298 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(O)c1c(I)c(Nc2nc(NCCn3cnnn3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
211,583,513 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | NCCC(O)C1CCCC1 | COCCNC(=O)CNc1nc(NCCC(O)C2CCCC2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | sEH | 0 |
69,148,700 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cnsc1 | CC(=O)Nc1cccc(N)n1 | CC(=O)Nc1cccc(Nc2nc(NCc3cnsc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)n1 | sEH | 0 |
20,220,885 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ncc[nH]c1=O | CCC(C)C(Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ncc[nH]c2=O)n1)C(=O)N[Dy] | BRD4 | 0 |
286,869,527 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c(CO)c1 | sEH | 0 |
197,536,202 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3sc(C)cc3C#N)n2)s1 | sEH | 0 |
49,246,177 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1cc(C#N)c(F)cc1N | COCC1(CNc2nc(Nc3cc(F)c(C#N)cc3OC)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
55,401,318 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CC1CCc2nc(CN)sc2C1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2ccc(N3CCOCC3)cc2)n1 | BRD4 | 0 |
175,905,723 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
183,088,934 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cn1cc(N)cn1 | CC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2cnn(C)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
96,484,340 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | NCc1nc2c(s1)CCCC2 | O=C(NCCNc1nc(NCc2nc3c(s2)CCCC3)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)c1ccno1 | sEH | 0 |
53,890,967 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cn[nH]c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cn[nH]c3)nc(Nc3c(C)cc(Cl)nc3Cl)n2)c1C | sEH | 0 |
142,609,319 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cccc(N3CCCC3)c2)n1 | sEH | 0 |
32,195,680 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | COC1(C(F)(F)CN)CCOCC1.Cl | COc1cc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCC(F)(F)C3(OC)CCOCC3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
8,668,632 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | Cc1cc(N)n[nH]1 | C=CCC[C@@H](Nc1nc(Nc2cc(C)[nH]n2)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
46,888,216 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(NCC(C)(C)CCC#N)n1 | HSA | 0 |
153,578,859 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ncc(Cl)cc3F)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)nc1Cl | BRD4 | 0 |
115,773,830 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1ccc2cc(Br)ccc2c1 | COc1nc(Br)ccc1Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | sEH | 0 |
100,398,582 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1cc(=O)[nH]c(=O)[nH]1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
143,282,816 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 0 |
186,749,093 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | CN1CC(CN)CC1=O | Cc1nnc(Nc2nc(NCC3CC(=O)N(C)C3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)s1 | sEH | 0 |
238,789,771 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1nccn1-c1ncccc1CN | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
184,218,252 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1cc(N)ccc1O | CCN(CCCNc1nc(Nc2ccc(O)c(C)c2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)S(C)(=O)=O | BRD4 | 0 |
259,205,287 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cccnc1[N+](=O)[O-] | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)O1 | HSA | 0 |
201,371,796 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | BRD4 | 0 |
179,684,751 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1cn[nH]c1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2cn[nH]c2)nc(Nc2ccncc2Cl)n1 | BRD4 | 0 |
233,613,910 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])C1CCN(c2nc(NCC3CCN(CC(F)F)CC3)nc(NCC3CC34CCOCC4)n2)C1 | HSA | 0 |
72,188,324 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cn1cncc1C(CN)N1CCCC1 | COc1cccc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1F | sEH | 0 |
100,298,952 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1cc(=O)[nH]c(=O)[nH]1 | CC1(C)CCOC1CCNc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
76,548,173 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | N#Cc1ccc(N)cc1C(F)(F)F | COc1cccc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | sEH | 0 |
177,331,970 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
163,742,889 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCc1nnc2ncccn12 | CSc1ccc(CNc2nc(NCc3nnc4ncccn34)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1C#N | BRD4 | 0 |
221,434,934 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCc1ccnc(-n2cncn2)c1 | COc1ccc(Nc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | sEH | 0 |
293,700,138 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCn2cnc3sccc3c2=O)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1 | BRD4 | 0 |
216,708,176 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Nc1cc2cccnc2c2ncccc12 | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5ccccc5C(=O)c5ccccc5C(=O)N[Dy])nc(Nc5cc6cccnc6c6ncccc56)n4)c3C2=O)C(=O)N1 | sEH | 0 |
197,496,417 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2cnc(OC)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
270,338,313 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCC(=O)N2CCN(C)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
34,724,843 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)C(O)CCC2 | NCCC(O)C1CCCC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c1 | sEH | 0 |
190,811,251 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
263,846,508 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1cc(C(F)F)on1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cc(C(F)F)on2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
75,483,402 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NC2(C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
279,609,394 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(F)c(C#N)c2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
192,146,089 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)nn1 | HSA | 0 |
110,705,339 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3ncnc4[nH]ncc34)n2)C1 | sEH | 0 |
285,969,702 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCc3n[nH]c(=O)n3C)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)c(C)[nH]1 | BRD4 | 0 |
272,068,969 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1nccc2cccnc12 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2nccc3cccnc23)n1)N[Dy] | HSA | 0 |
73,839,433 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
124,471,085 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1c(O)ncnc1O | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3c(O)ncnc3O)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
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