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 |
|---|---|---|---|---|---|---|
211,307,293 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | HSA | 0 |
275,270,246 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NC1COC1 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NC3COC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)nc1 | sEH | 0 |
132,535,664 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Nc1cc[nH]n1 | N#Cc1ccccc1Nc1nc(Nc2cc[nH]n2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 0 |
202,504,552 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
104,836,640 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1ccc(F)cc1CO | COc1cc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
4,559,069 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1occc1N | NCc1ccccc1CN1CCCC1=O | C#CC[C@H](Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2ccoc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
113,594,836 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1ccc2nccn2c1 | COc1cncc(Nc2nc(Nc3ccc4nccn4c3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | HSA | 0 |
286,963,962 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1nc(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)ccc1C(C)O | BRD4 | 0 |
153,738,840 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CCOc1cc2c(cc1CNc1nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
142,953,364 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc(Br)cc3OC)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)cc1CN1CCOCC1 | HSA | 0 |
195,646,245 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccno3)nc(NCCS(=O)(=O)Nc3ccccc3)n2)cn1 | BRD4 | 0 |
84,835,827 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])c1cccc(CNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c1 | BRD4 | 0 |
210,937,510 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCc3nc4ccccc4o3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)nc2c1CCCC2 | HSA | 0 |
52,926,787 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCn2cnnn2)nc(NCc2noc(C3CCOCC3)n2)n1 | HSA | 0 |
168,405,518 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCCc2ccno2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1)c1c(Cl)cccc1Cl | sEH | 0 |
195,884,641 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 0 |
105,562,351 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c1 | HSA | 0 |
208,865,991 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NCCN3CC4CCC3C4)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
23,334,215 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CC(C)(C#N)c1ccc(N)cc1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NC(=N)CCCN)nc(Nc2ccc(C(C)(C)C#N)cc2)n1 | sEH | 0 |
16,674,411 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | NCCNC(=O)c1cccnc1 | Cc1c(CNc2nc(NCCNC(=O)c3cccnc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 0 |
267,082,989 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | COc1ccc(N)c(Cl)c1 | CNC(=O)COCCNc1nc(Nc2ccc(OC)cc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
253,762,158 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(Nc2ccnc(-c3ccccc3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)C1CCCOC1 | BRD4 | 0 |
160,918,011 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCCC3OCCc4ccccc43)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
265,831,797 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1cc[nH]n1 | C#Cc1ccc(Nc2nc(Nc3cc[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1 | BRD4 | 0 |
207,644,645 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 0 |
36,078,870 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOc1ccnc(N)c1 | N#Cc1c[nH]nc1N | CCOc1ccnc(Nc2nc(Nc3ccc(OC)cc3C(=O)N[Dy])nc(Nc3n[nH]cc3C#N)n2)c1 | BRD4 | 0 |
183,270,075 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cn1cc(CN)cn1 | COc1cc(Br)ccc1Nc1nc(NCc2cnn(C)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | BRD4 | 0 |
136,218,645 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC(C)(C)C(=O)N4CCCC4)nc(Nc4c(C(=O)N[Dy])cc(Cl)c(Br)c4F)n3)ccc2O1 | BRD4 | 0 |
150,797,922 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1sc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 0 |
100,800,068 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
12,236,800 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Cc1cnc(O)c(N)c1 | COc1cc2c(cc1CNc1nc(Nc3cc(C)cnc3O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)OCO2 | HSA | 0 |
266,433,675 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCc1nnc2ncccn12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2nnc3ncccn23)n1)N[Dy] | BRD4 | 0 |
117,541,372 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1F | HSA | 0 |
73,911,654 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2ccc(F)cn2)n1 | BRD4 | 0 |
207,872,714 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 0 |
266,312,679 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Nc1ccc(O)cc1C(F)(F)F | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCn2cccnc2=O)nc(Nc2ccc(O)cc2C(F)(F)F)n1)N[Dy] | BRD4 | 0 |
182,357,877 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)nc(Nc4cc(C)ccn4)n3)c2cc1OC | BRD4 | 0 |
22,603,673 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1cccc2c1OCO2 | Nc1nc2c(s1)CCCC2 | CCOc1cc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3nc4c(s3)CCCC4)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
150,550,147 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1cn[nH]c1 | COC(C)(CNc1nc(Nc2cn[nH]c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1)C1CC1 | HSA | 0 |
219,993,499 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccnc(Cl)c2)n1 | HSA | 0 |
221,892,660 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | NCc1noc2c1COCC2 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2noc3c2COCC3)nc(NCC(O)COc2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
198,345,557 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CC(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
276,327,344 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1cncc(F)c1 | Cn1cncc1C(CNc1nc(Nc2cncc(F)c2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
66,498,580 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(CN)C(=O)N1CCCC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
107,504,307 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCC2(O)CCCC2)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 0 |
158,999,679 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1cc(Br)ccn1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2cc(Br)ccn2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | BRD4 | 0 |
254,016,277 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cc(C)nn2C(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
165,594,638 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3noc4ccc(F)cc34)n2)c1 | sEH | 0 |
10,381,105 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CNC(=O)C1 | CCOC(=O)c1cncnc1N | C=CC[C@H](Nc1nc(NCC2CNC(=O)C2)nc(Nc2ncncc2C(=O)OCC)n1)C(=O)N[Dy] | HSA | 0 |
120,145,713 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
146,221,912 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COC1CCC(CCN)CC1 | COc1cc(Br)ccc1Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
217,755,546 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
118,647,988 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2cccc3cnccc23)n1 | HSA | 0 |
4,651,697 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(N)nc1 | N#Cc1cccnc1N | C#CC[C@H](Nc1nc(Nc2ncc(OC)cn2)nc(Nc2ncccc2C#N)n1)C(=O)N[Dy] | sEH | 0 |
212,760,346 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
123,504,237 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | NCC1CCN(c2ccncc2)CC1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
259,111,189 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)sc1C | HSA | 0 |
45,321,329 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3cnc4n3CCOC4)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | sEH | 0 |
180,697,787 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | NCc1ccc2[nH]ccc2c1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(O)cn3)n2)ccc1Br | sEH | 0 |
196,387,332 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])nc(Nc2cccc(OC)c2F)n1 | BRD4 | 0 |
267,074,984 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1ccc2c(c1)OCO2 | CN1CCN(Cc2ccc(Nc3nc(Nc4ccc5c(c4)OCO5)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)cc2C(F)(F)F)CC1 | sEH | 0 |
243,923,964 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
154,807,371 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
167,308,159 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NCC3CC34CCOCC4)n2)c1 | HSA | 0 |
255,591,306 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(C[C@@H](Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
37,635,725 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1cc(N)cnc1Br | COc1ccc([C@H](Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3cnc(Br)c(C)c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
147,688,046 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCCNC(=O)c3ccn[nH]3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)sc1C | sEH | 0 |
60,184,191 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ccc(Cl)c(N)c1.Cl | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COc1ccc(Cl)c(Nc2nc(Nc3cccc(C)c3C(=O)N[Dy])nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)c1 | BRD4 | 0 |
273,718,200 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1ccc(Cl)c(N)c1.Cl | CN1CC(CN)CC1=O | COc1ccc(Cl)c(Nc2nc(NCC3CC(=O)N(C)C3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1 | BRD4 | 0 |
181,312,452 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(=O)NCCN4CCOCC4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
161,295,359 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)c1 | sEH | 0 |
67,965,886 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccncc1N | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cnccc3C)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
108,605,906 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCC4CCC(F)(F)CC4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
81,075,235 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1nc[nH]n1 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3nc[nH]n3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)nc2c1CCCC2 | HSA | 0 |
132,567,422 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C1CNC(=O)N1Cc1ccc(CNc2nc(NCC3(OCCO)CCC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 0 |
107,221,688 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
24,904,065 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1ccc2nccn2c1 | CCc1cccc(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3ccc4nccn4c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
13,473,766 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc([N+](=O)[O-])c(N)n1 | Nc1ncc(Cl)nc1Cl | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | HSA | 0 |
98,340,502 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cc1ccc2cccc(N)c2n1 | COc1cnc(Nc2nc(Nc3cccc4ccc(C)nc34)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)nc1 | HSA | 0 |
71,474,398 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnoc3C3CC3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
137,114,799 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(Nc2ccc(O)cn2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | BRD4 | 0 |
86,949,677 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(Br)c(F)n2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
185,578,114 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CC(C)(CN)C(=O)N1CCCC1 | Cc1cc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)ccn1 | HSA | 0 |
102,196,217 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
132,673,010 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(CCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCN(c2ccccn2)CC1 | sEH | 0 |
173,222,305 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2nncs2)n1 | HSA | 0 |
63,703,897 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1cc(Cl)ccn1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3cc(Cl)ccn3)n2)cc1 | HSA | 0 |
70,284,512 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 0 |
63,911,124 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1ccnc(Cl)c1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ccnc(Cl)c3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)cc1 | BRD4 | 0 |
150,038,528 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | NCc1cc(F)cc(F)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3cc(F)cc(F)c3)n2)c(F)c1 | sEH | 0 |
8,789,352 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | C=CC[C@@H](Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
44,948,265 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.NCCc1cc(Br)c(Br)s1 | COc1cccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1F | BRD4 | 0 |
272,766,884 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1ccc(Cl)cc1F | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(Cl)cc2F)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
95,329,984 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(NCC2(F)CCCCC2)n1 | HSA | 0 |
9,950,262 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | C=CC[C@H](Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2ccc3c(c2)CC(=O)N3C)n1)C(=O)N[Dy] | BRD4 | 0 |
9,713,617 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ocnc12 | Nc1ncc(Cl)cc1F | C=CC[C@@H](Nc1nc(Nc2ncc(Cl)cc2F)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy] | HSA | 0 |
171,056,608 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCc1cc(F)cc(F)c1 | C=C(Cl)CNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | HSA | 0 |
108,573,368 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NC/C=C/Br)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)o1 | sEH | 0 |
181,065,421 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cc1cnc(CN)s1 | COC1(C(F)(F)CNc2nc(NCc3ncc(C)s3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
202,509,611 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)[nH]c1=O | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.