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 |
|---|---|---|---|---|---|---|
175,285,228 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
121,878,448 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCc1cnc(-c2ccccc2)s1 | O=C1Cc2cc(Nc3nc(NCc4cnc(-c5ccccc5)s4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
16,211,786 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc2c(c1)CNCC2 | NCCC1CSC1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCC3CSC3)nc(Nc3ccc4c(c3)CNCC4)n2)[C@H](C(=O)N[Dy])C1 | sEH | 1 |
95,275,003 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sn1 | HSA | 1 |
188,323,298 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4ccc(O)cc4C(F)(F)F)n3)ccc2[nH]1 | sEH | 1 |
112,197,867 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3nccnc3Cl)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)ccc1=O | BRD4 | 1 |
83,825,318 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4nsnc4c3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
213,654,905 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(I)c2C(=O)N[Dy])nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 1 |
277,669,814 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCC1(CO)CC2C=CC1C2 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ccc([N+](=O)[O-])cn2)n1)N[Dy] | sEH | 1 |
122,523,700 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cnns1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2cnns2)n1 | HSA | 1 |
131,620,208 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(-n5cncn5)cc4)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | sEH | 1 |
116,925,894 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CC(CN)c1nccs1 | Cc1cc(Nc2nc(NCC(C)c3nccs3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
69,730,487 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C#Cc1ccc(N)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | C#Cc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cc1 | sEH | 1 |
265,205,360 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)o1 | sEH | 1 |
19,241,439 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC/C=C/Br | N#Cc1cnc2c(C#N)cnn2c1N | CC(OC(C)(C)C)C(Nc1nc(NC/C=C/Br)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C(=O)N[Dy] | BRD4 | 1 |
126,143,009 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3cc(Cl)cnc3Cl)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(C)s1 | sEH | 1 |
83,200,397 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1nccnc1Cl | Cc1cccc(OCCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nccnc3Cl)n2)c1C | sEH | 1 |
19,051,542 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1cn2cc(Cl)ccc2n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
167,718,763 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c1 | HSA | 1 |
82,016,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc(Br)c(F)n1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 1 |
59,708,772 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,792,123 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cccc4ocnc34)n2)CC1 | sEH | 1 |
191,800,023 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCCC(C)S(C)=O)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 1 |
258,372,534 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | Nc1noc2ccc(F)cc12 | CNC(=O)c1ccc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
30,336,651 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.Cn1cc(N)ccc1=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
3,836,849 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCc1ccsc1C(F)(F)F | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccsc2C(F)(F)F)nc(NCC2CCC3(CCC3)CO2)n1 | sEH | 1 |
106,436,954 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCCC3CSC3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)s1 | sEH | 1 |
81,708,470 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | COc1nc(Br)ccc1N | C#CCOc1cccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Br)nc3OC)n2)c1 | sEH | 1 |
188,410,237 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 1 |
82,239,176 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC(c1cccs1)N1CCOCC1 | Cn1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(c3cccs3)N3CCOCC3)n2)ccc1=O | sEH | 1 |
74,461,162 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cc(C)ncn3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
82,089,350 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C)cc(O)cc2C)n1 | sEH | 1 |
109,149,051 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cl.Cn1cc(N)ccc1=O | COC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 1 |
109,459,694 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
253,873,010 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)(C#N)c1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1 | sEH | 1 |
90,372,026 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(Nc3nc(Cl)ccc3Cl)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | sEH | 1 |
73,503,776 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2cncc(F)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
247,362,737 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
17,784,594 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ccc1N | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc(F)cc2C)nc(NC(CC(C)C)C(=O)N[Dy])n1)OC | BRD4 | 1 |
44,535,986 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 1 |
19,477,233 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1CN1CCOCC1 | BRD4 | 1 |
216,227,945 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCCc2ncc(Br)s2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
246,983,270 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cc(Cl)ccc1F | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC2CSC2)nc(Nc2cc(Cl)ccc2F)n1)N[Dy] | sEH | 1 |
82,536,764 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
41,266,899 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1n[nH]c2cc(Cl)ccc12 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | BRD4 | 1 |
55,376,981 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
258,675,277 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncnc1 | O=C(C[C@@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2cncnc2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 1 |
16,250,872 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccccc1-c1nnn[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccccc3-c3nnn[nH]3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,644,749 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(OC(F)F)cc2)n1)Nc1ccncc1 | sEH | 1 |
17,352,578 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CC(C)(C)OCC(Nc1nc(Nc2ccncc2Cl)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | sEH | 1 |
101,682,349 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(O)c(C)c4)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
109,449,709 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
251,696,811 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ccc1=O | BRD4 | 1 |
46,661,026 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncnc2[nH]cnc12 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 1 |
273,418,213 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(Cl)c(Cl)n4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc2[nH]1 | HSA | 1 |
285,591,230 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCC5(CC5)CN4C)nc(N4Cc5ccccc5C[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
13,307,299 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | Nc1nc(=O)[nH]cc1Br | COc1c(F)ccc(F)c1CNc1nc(Nc2nc(=O)[nH]cc2Br)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
256,047,063 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)c1ccc(N)c(F)c1 | CN1CC(CN)CC1=O | CC(=O)c1ccc(Nc2nc(NCC3CC(=O)N(C)C3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c(F)c1 | BRD4 | 1 |
244,890,990 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccsc1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccsc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
83,245,703 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.NCc1ncon1 | Cc1sc(C)c(CNc2nc(NCc3ncon3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1Br | sEH | 1 |
31,013,249 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)cn1 | sEH | 1 |
263,030,548 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2nccn2-c2ccccc2)n1)N[Dy] | HSA | 1 |
83,737,478 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)[nH]c(=O)[nH]1 | sEH | 1 |
156,064,891 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(OC)ccc3O)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
82,750,040 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ccc3Cl)n2)CCC1 | sEH | 1 |
243,293,863 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCc1ccsc1 | Cc1cc(C)c(Nc2nc(NCc3ccsc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 | HSA | 1 |
82,117,337 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.Cl.NCC(O)c1ccncc1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(O)c3ccncc3)n2)c1C | sEH | 1 |
83,172,455 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | CC(C)(C)c1ocnc1CN.Cl | Cc1cc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nnc1Cl | sEH | 1 |
81,778,010 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCCC3OCCC3(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
81,907,025 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cc1cc(CN)c(C)s1 | COC(=O)c1nccnc1Nc1nc(NCc2cc(C)sc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
251,600,516 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCc1ccsc1Br | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccsc2Br)nc(Nc2cncc(Cl)n2)n1)N[Dy] | sEH | 1 |
82,920,242 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | COc1ccccc1OCCCCN | CCOc1cc(Nc2nc(NCCCCOc3ccccc3OC)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
192,626,394 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
129,936,529 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
193,135,087 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | N#Cc1nc[nH]c1N | COc1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)nc(Nc3[nH]cnc3C#N)n2)n1 | HSA | 1 |
82,777,358 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncccc3CO)n2)nc1-c1ccccc1 | sEH | 1 |
36,519,077 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
17,639,913 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)C1CCOC1 | Cl.Cn1cc(CN)c(Br)n1 | COC(CNc1nc(NCc2cn(C)nc2Br)nc(NC(CC(C)C)C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 1 |
37,071,938 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccc([C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
83,031,749 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCC1CSCCN1Cc1ccccc1 | COc1c(F)cccc1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,879,420 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | C=CCOCCN | C=CCOCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
110,957,301 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)C1 | BRD4 | 1 |
186,828,856 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.Cl.NCc1cncc(F)c1 | Cn1c(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)n[nH]c1=O | HSA | 1 |
25,286,437 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | NCCOc1cccnc1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCOc3cccnc3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)nn1 | HSA | 1 |
260,055,601 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC1CCOC1 | Nc1nc(=O)[nH]cc1Br | O=C(C[C@@H](Nc1nc(NCCC2CCOC2)nc(Nc2nc(=O)[nH]cc2Br)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | HSA | 1 |
82,260,989 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc4c(s3)CCSC4)nc(NCC3(F)CCOC3)n2)CC1 | sEH | 1 |
294,669,050 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | sEH | 1 |
15,536,202 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ccccc1OCCCCN | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCCCOc2ccccc2OC)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
11,390,587 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1ccc2nc(N)sc2c1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccc(C#N)cc4s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
190,446,633 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1Cl | BRD4 | 1 |
292,634,426 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
236,847,199 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(C(C)O)c(C)n4)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccc2[nH]1 | HSA | 1 |
46,740,094 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1nc2cc(Br)ccn2n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | HSA | 1 |
101,421,983 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | COC(=O)c1nc(N)sc1Br | CCOC(=O)c1cccnc1Nc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 1 |
237,809,165 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CC(=O)N[Dy])CCCCC4)nc(NCC4(CS(C)(=O)=O)CCOCC4)n3)ccc2[nH]1 | sEH | 1 |
18,183,765 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCC3CCC(F)(F)CC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
36,353,694 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc2cccc(N)c2n1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cccc4ccc(C)nc34)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
284,384,955 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)O1 | BRD4 | 1 |
83,228,069 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3C)n2)cc(Cl)n1 | sEH | 1 |
290,776,786 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2ccc3ncoc3c2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
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