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 |
|---|---|---|---|---|---|---|
18,824,703 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Nc1n[nH]c2c(F)c(F)ccc12 | CC(OC(C)(C)C)C(Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C(=O)N[Dy] | BRD4 | 0 |
101,385,685 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCc1cc(F)c(Cl)cc1F | CC1(C)CC(CCNc2nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)C(=O)N1 | HSA | 0 |
10,519,850 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cccnc1N | Nc1ccc2nsnc2c1 | C=CC[C@H](Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2ncccc2C#N)n1)C(=O)N[Dy] | sEH | 0 |
198,182,173 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])c1cc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)ccc1Cl | HSA | 0 |
33,931,237 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(Cc2ccccc2N)CC1 | Nc1cc[nH]c(=O)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3ccccc3CN3CCN(C)CC3)n2)c1 | HSA | 0 |
44,867,875 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3ncsc3C(=O)OC)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | HSA | 0 |
67,915,307 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)ccc1O | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)ccc1O | sEH | 0 |
31,935,361 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1cc(C#N)cnc1N | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COc1cc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3ncc(C#N)cc3C)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
93,214,233 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(NCCNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)c1ccno1 | BRD4 | 0 |
283,649,213 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCOc4nc(-c5ccc(C)cc5)cc(C(F)(F)F)n4)nc(N4[C@H](C(=O)N[Dy])C[C@@H]5CCCC[C@@H]54)n3)cc2)ccn1 | sEH | 0 |
216,834,550 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
237,886,990 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1cc(O)cc(C)c1N | Cl.NCC1(F)CCOC1 | Cc1cc(O)cc(C)c1Nc1nc(NCC2(F)CCOC2)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
144,053,344 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(F)cc3OC)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)n[nH]1 | HSA | 0 |
290,391,741 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2Cc3c(Nc4nc(NCCC5CCCC5(F)F)nc(N5CC[C@@H]5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | BRD4 | 0 |
59,590,976 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | N#Cc1cnn(-c2ccccc2)c1N | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2c(C#N)cnn2-c2ccccc2)n1 | sEH | 0 |
138,641,338 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1nc2cccc(Br)n2n1 | COc1cccc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1F | HSA | 0 |
5,303,989 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])cn1 | NCc1cnc(-c2ccccc2)o1 | C#CC[C@H](Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | HSA | 0 |
181,334,978 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1 | sEH | 0 |
218,753,847 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2cc(Cl)ccn2)n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
50,153,290 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 0 |
205,132,996 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
218,758,381 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | NCC1CN2CCN1CC2 | O=C(N[Dy])c1cc(Nc2nc(NCC3CN4CCN3CC4)nc(Nc3cc(Cl)nc(Cl)n3)n2)ccn1 | HSA | 0 |
92,548,721 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 0 |
85,243,244 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cc1ccc(CN)n1C | COc1ccc(Nc2nc(NCc3ccc(C)n3C)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)cn1 | sEH | 0 |
20,236,622 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1cc(Br)c(Br)s1 | N#Cc1ccc(N)cc1 | CCC(C)C(Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2ccc(C#N)cc2)n1)C(=O)N[Dy] | sEH | 0 |
43,163,250 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CSc1ncc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
30,685,863 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(=O)c1cc(N)cs1 | Cl.NCC1CCOCC12CCCC2 | COC(=O)c1cc(Nc2nc(NCC3CCOCC34CCCC4)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)cs1 | BRD4 | 0 |
142,456,905 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2cccs2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | BRD4 | 0 |
255,997,450 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ncc([N+](=O)[O-])s1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4ncc([N+](=O)[O-])s4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)cc2)OC1(C)C | HSA | 0 |
48,011,692 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(CCCCN)OCCO1 | Nc1nc2ccc(Cl)cc2o1 | Cc1cc(Br)c(Nc2nc(NCCCCC3(C)OCCO3)nc(Nc3nc4ccc(Cl)cc4o3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
232,149,144 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | N#Cc1cncnc1N | CCC(CC)(CNc1nc(Nc2ncncc2C#N)nc(N2CCCC2C(=O)N[Dy])n1)OC | BRD4 | 0 |
129,388,166 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NCc3cc(Br)cc4cccnc34)n2)C1 | sEH | 0 |
127,109,929 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ccc(F)cc1F | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2(CO)CCOC2)nc(Nc2ccc(F)cc2F)n1 | HSA | 0 |
206,743,575 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c(C)c1Cl | BRD4 | 0 |
263,155,827 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.Nc1cc(O)ccn1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2cc(O)ccn2)n1)N[Dy] | BRD4 | 0 |
121,791,559 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2cc(F)c(F)cc2Br)n1 | HSA | 0 |
149,389,939 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2(N(C)C)CCSC2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
282,945,186 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCCCCN2CCCC2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
271,019,460 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1ccc(Cl)c(F)c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2ccc(Cl)c(F)c2)n1)N[Dy] | BRD4 | 0 |
182,317,177 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1nc[nH]n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3nc[nH]n3)n2)ncc1Cl | HSA | 0 |
182,315,274 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3cc(C)c(Cl)cn3)n2)CCOCC1 | BRD4 | 0 |
154,260,520 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | HSA | 0 |
16,943,578 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCOc1cccc(F)c1 | Nc1nc2c(s1)COCC2 | CC(C)(C)OCC(Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2nc3c(s2)COCC3)n1)C(=O)N[Dy] | HSA | 0 |
89,347,167 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCC1C=CCC1 | C=CCSCCNc1nc(NCC2C=CCC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
62,788,832 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cn1ccc2cc(Nc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
197,874,586 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3nc(F)nc4nc[nH]c34)n2)ccc1Cl | HSA | 0 |
30,698,306 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(=O)c1cnccc1N | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cnc(OC)cc3C(=O)N[Dy])nc(Nc3ccncc3C(=O)OC)n2)sc1C | sEH | 0 |
245,636,573 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3c(s2)CCCCC3)n1)N[Dy] | sEH | 0 |
262,308,077 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
4,722,786 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1F | Nc1cccc(F)n1 | C#CC[C@H](Nc1nc(Nc2ccc(F)c(C)c2)nc(Nc2cccc(F)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
142,039,844 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
76,429,175 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1ccncn1 | CNC(=O)C(O)CNc1nc(NCc2ccncn2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
71,426,333 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCCN1CCCS1(=O)=O | NCc1cn2cccc(F)c2n1 | O=C(CC[C@H](Nc1nc(NCCN2CCCS2(=O)=O)nc(NCc2cn3cccc(F)c3n2)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
292,543,468 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCC2CC23CCOCC3)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 0 |
15,789,668 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.N#Cc1ccc(CN)nc1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NCc3ccc(C#N)cn3)n2)[C@H](C(=O)N[Dy])C1 | sEH | 0 |
23,910,085 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCC(F)(F)C(F)(F)F | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | HSA | 0 |
63,181,247 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Nc1ncnc(=O)[nH]1 | Cn1cc(C[C@@H](Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
69,026,204 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1cnc(F)c(CN)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4cc(C)cnc4F)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)n2)cc1 | sEH | 0 |
264,609,186 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)N[Dy] | BRD4 | 0 |
102,461,196 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1ccc2ncccc2c1 | CC(CNc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 0 |
252,937,737 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2csc(C(=O)OC)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 0 |
281,001,296 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCCc2ncc(Br)s2)nc(Nc2ccnc(Cl)c2)n1 | sEH | 0 |
13,940,464 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCC(F)(F)C(F)(F)F | CC(C)(C)OC(=O)CCC(Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 0 |
222,822,158 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(NCC4CCCC4)n3)n2)cc1 | sEH | 0 |
1,088,865 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | NCc1nc2c(s1)CCCC2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2noc3ccc(F)cc23)n1 | BRD4 | 0 |
50,699,857 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1nc(=O)[nH]cc1Br | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC=C(Cl)Cl)nc(Nc2nc(=O)[nH]cc2Br)n1 | HSA | 0 |
250,571,558 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3nncs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cnc1Br | sEH | 0 |
166,155,769 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(NCC4CC(=O)N(Cc5ccccc5)C4)nc(Nc4cc(C(=O)N[Dy])ccc4C(F)(F)F)n3)cc2)OC1(C)C | HSA | 0 |
123,821,352 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.NCc1cccc2cc[nH]c12 | N#Cc1ccnc(Nc2nc(NCc3cccc4cc[nH]c34)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
116,742,106 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | COC(=O)c1cc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1C | HSA | 0 |
219,546,824 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | sEH | 0 |
200,593,511 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCC1CCN(c2ccncc2)CC1 | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)C1 | sEH | 0 |
191,667,291 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccnc(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
236,264,304 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)nn1C | BRD4 | 0 |
255,829,179 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
2,832,409 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccnc(C(N)=O)c1 | NCC1CN2CCN1CC2 | C#CC[C@@](C)(Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 0 |
245,896,285 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)N[Dy] | HSA | 0 |
70,956,136 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN(C)c1nc(Cl)c(CNc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)s1 | HSA | 0 |
116,188,678 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccccc3C#N)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)sc1C | HSA | 0 |
115,484,593 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | C=C(C)COCCNc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | HSA | 0 |
72,759,716 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(F)nc1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | sEH | 0 |
148,328,311 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1cnc(Cl)nc1 | CNC(=O)C(O)CNc1nc(Nc2cnc(Cl)nc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
190,164,460 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)C1=O | HSA | 0 |
76,688,949 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3nc(Cl)ncc3C)nc(NC3(C(=O)N[Dy])CCC3)n2)c(Cl)c1 | BRD4 | 0 |
207,104,381 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cc1cc(N)nnc1Cl | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(C)c(Cl)nn3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | sEH | 0 |
214,824,551 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Nc1nc2cccc(Br)n2n1 | COC(=O)c1cnccc1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | sEH | 0 |
276,171,140 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1ncnc2c1ncn2C1CCCCO1 | N#CC1(NC(=O)CNc2nc(Nc3ncnc4c3ncn4C3CCCCO3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)CC1 | sEH | 0 |
149,301,659 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)[C@H]1c1ccncc1 | sEH | 0 |
63,337,884 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1CC(CN)CC1=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2CC(=O)N(C)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
60,978,195 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ncc(Cl)nc1Cl | N#Cc1nc[nH]c1N | Cc1cccc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3[nH]cnc3C#N)n2)c1C(=O)N[Dy] | BRD4 | 0 |
232,667,299 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cc1cnc(N)cn1 | Cc1cnc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N3CCCC3C(=O)N[Dy])n2)cn1 | HSA | 0 |
52,676,361 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2c(C)cc(O)cc2C)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
166,011,428 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3c(C)ccnc3Cl)n2)n1 | sEH | 0 |
258,976,510 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCCc1cc(=O)[nH][nH]1 | NCc1cn2cccc(F)c2n1 | O=C(C[C@@H](Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCc2cn3cccc(F)c3n2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 0 |
278,961,626 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC(C)S(C)=O)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
45,003,808 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | HSA | 0 |
80,999,465 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | NCC1CCCn2ccnc21 | Cc1cc(Nc2nc(NCC3CCCn4ccnc43)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)on1 | sEH | 0 |
228,829,674 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC(C)(C)CCC#N)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
101,204,352 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
19,107,608 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CCCC1(F)F | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2CCCC2(F)F)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1)C(=O)N[Dy] | sEH | 0 |
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