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 |
|---|---|---|---|---|---|---|
134,445,167 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1nnn[nH]1 | Cc1nccnc1Nc1nc(Nc2nnn[nH]2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
174,223,428 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])nc(Nc3cccc4ocnc34)n2)c1C | BRD4 | 0 |
150,809,436 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1nccc(-c2cccnc2)n1 | NC(=O)N1CCC(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
191,430,973 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3SCCS3)nc(NCc3cccc(C(F)(F)F)c3)n2)c(F)c1 | HSA | 0 |
245,384,203 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Nc1nc2c(Br)cccc2s1 | COc1ccc(C)nc1CNc1nc(Nc2nc3c(Br)cccc3s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
114,603,981 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Nc1nc2cccc(Br)n2n1 | COC1(CNc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)CCOC1 | BRD4 | 0 |
72,685,958 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCN2CCCOCC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
155,850,214 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(NCC(C)S(N)(=O)=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
38,378,719 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1cc(CO)ccn1 | COc1cc(F)ccc1Nc1nc(Nc2cc(CO)ccn2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 0 |
128,224,321 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(CCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)NC1CCCC1 | HSA | 0 |
119,829,967 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2nncs2)n1 | HSA | 0 |
252,174,834 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | BRD4 | 0 |
67,166,152 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1cc(N)ccc1F | NCc1cccc(C(=O)N2CCCC2)c1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3ccc(F)c(C#N)c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
180,741,109 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCCC1CSC1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CSC3)nc(Nc3cccc(-n4cncn4)c3)n2)ccc1Br | HSA | 0 |
35,292,542 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1ccc(C[C@H](Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
139,958,065 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | HSA | 0 |
190,031,081 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCC(=O)Nc2nccs2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1)CC(N)=O | sEH | 0 |
90,728,870 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4cccc(NS(C)(=O)=O)c4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)(C1)OC2 | sEH | 0 |
228,658,117 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CSc1ccc(CN)cc1C#N.Cl | CSc1ccc(CNc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cc1C#N | HSA | 0 |
237,675,148 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(=O)c1cc(Cl)ccc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc(Cl)cc2C(=O)OC)n1 | HSA | 0 |
197,216,614 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1cc(Cl)nc(Cl)n1 | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3cc(Cl)nc(Cl)n3)n2)n1 | HSA | 0 |
258,479,109 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n1 | BRD4 | 0 |
53,366,918 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccc2c(c1)COC2=O | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ncccc2CO)n1 | sEH | 0 |
148,320,544 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCCS(=O)Cc1ccccc1 | CN1CCN(Cc2ccc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | HSA | 0 |
120,499,510 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)nc1 | HSA | 0 |
244,244,639 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC(OC)C2CCCOC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
236,902,892 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cncc(Cl)n1 | O=C(CC(Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cncc(Cl)n2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
61,618,283 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | sEH | 0 |
106,847,962 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC1CN(S(=O)(=O)CCNc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)CC(C)O1 | HSA | 0 |
122,543,220 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
196,693,652 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | sEH | 0 |
95,610,039 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(NCc2nnc(C3CCOC3)[nH]2)n1 | BRD4 | 0 |
216,341,709 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
77,251,455 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3cccc4[nH]ccc34)nc(NC3(C(=O)N[Dy])CCC3)n2)n1C | BRD4 | 0 |
182,962,382 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cnc(Cl)cc2Cl)n1)NCc1ccncc1 | sEH | 0 |
196,829,477 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NC3=NC(=O)CS3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | sEH | 0 |
198,681,298 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ccc(Br)c(F)n1 | Cc1ccc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
262,902,451 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1nccs1 | Cc1cc(C#N)cnc1Nc1nc(Nc2nccs2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
94,351,472 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2cc(F)c(F)c(F)c2)n1 | sEH | 0 |
39,976,483 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC1CCCCC(F)(F)C1 | Nc1ccc(F)cc1Cl | COc1cccc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3ccc(F)cc3Cl)n2)c1C(=O)N[Dy] | HSA | 0 |
197,355,543 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Nc1ccc2nccnc2c1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3ccc4nccnc4c3)n2)CC1 | BRD4 | 0 |
185,678,805 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCC3CCN(CC(F)F)CC3)n2)cc1F | BRD4 | 0 |
186,708,675 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.Cl.NCCc1nccn1C(F)F | Cc1ccccc1-c1csc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)n1 | BRD4 | 0 |
236,906,435 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(CC(Nc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
13,803,660 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC2C=CC1C2 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCC2(CO)CC3C=CC2C3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)Cn1cccn1 | BRD4 | 0 |
199,574,293 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CN1CCN(C(=O)CCN)CC1 | COC(=O)c1nccnc1Nc1nc(NCCC(=O)N2CCN(C)CC2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
188,891,706 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCCC(=O)Nc3ncccc3C)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1 | BRD4 | 0 |
179,675,401 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4cc5ccccc5cc4C(=O)N[Dy])nc(Nc4cccnc4F)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
136,275,538 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCCN(CC)S(C)(=O)=O)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)Oc1ccccc1C | HSA | 0 |
225,112,144 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCC2OCCc3ccsc32)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | HSA | 0 |
264,433,217 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | N#Cc1ncc(N)cc1C(F)(F)F | N#Cc1ncc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1C(F)(F)F | sEH | 0 |
229,067,927 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | N#Cc1ccc(N)cc1C(F)(F)F | COc1cccc(F)c1CNc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
246,371,107 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cl.Cl.NCCNC(=O)c1cnccn1 | CN1CCN(CCNc2nc(NCCNC(=O)c3cnccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CC1 | HSA | 0 |
223,702,903 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(Nc3ccc(Cl)c(C)c3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)c1 | HSA | 0 |
99,494,674 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.NCCNC(=O)c1ccccc1F | Cc1cc(F)ncc1CNc1nc(NCCNC(=O)c2ccccc2F)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
275,463,355 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc(F)nc1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(C[C@H](Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2ccc(F)nc2)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 0 |
235,070,989 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccncn1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C1CN(c2nc(NCc3ccncn3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)C1 | HSA | 0 |
74,703,694 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1 | HSA | 0 |
19,601,853 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncncc1Br | Cl.NCc1ccc[nH]c1=O | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2ncncc2Br)n1)C(=O)N[Dy] | BRD4 | 0 |
238,156,220 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | NC(=O)c1cc(CNc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)ccn1 | sEH | 0 |
70,199,614 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC=Cc2cccnc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | HSA | 0 |
43,394,264 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc(F)c(Cl)c1F | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CSc1ncc(Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(Nc3ccc(F)c(Cl)c3F)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
166,525,512 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)sn1 | BRD4 | 0 |
155,116,153 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1ccnc(Cl)c1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
154,622,905 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC2CC23CCOCC3)nc(Nc2ccncc2Cl)n1 | HSA | 0 |
215,897,608 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | NCCOc1cccnc1 | COC(=O)c1cc(Nc2nc(NCCOc3cccnc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
52,896,923 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1nccc(=O)[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
172,625,735 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2nc(=O)[nH]cc2Br)n1 | sEH | 0 |
243,072,746 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CCOc1cc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccn1 | sEH | 0 |
122,083,679 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
220,554,963 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3cncc(C(=O)N[Dy])n3)n2)sc1C | BRD4 | 0 |
200,646,702 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | NCC1(C2CC2)CCCO1 | COC(=O)c1cc(Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cs1 | BRD4 | 0 |
104,680,536 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | NCCc1ccncc1F | CCC1COCCN1CCNc1nc(NCCc2ccncc2F)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
87,439,851 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3cnc(OC)cn3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 0 |
203,140,104 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)O1 | BRD4 | 0 |
39,427,104 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(CN)C1CCCOC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC(OC)C2CCCOC2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1 | BRD4 | 0 |
144,897,334 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1cnccn1 | C#CCOc1cccc(CNc2nc(Nc3cnccn3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | HSA | 0 |
41,841,589 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1nccnc1N | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3nccnc3C)n2)o1 | HSA | 0 |
238,337,381 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCc1ccncn1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(CC1(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3ccncn3)n2)CCCCC1)N[Dy] | sEH | 0 |
243,991,808 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cnc(Cl)c(Cl)c1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2nc(Cl)ccc2Cl)n1)N[Dy] | sEH | 0 |
223,176,389 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)ccc1C(C)O | sEH | 0 |
237,547,549 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(C)(CN)CCC#N | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CC(C)(CCC#N)CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | HSA | 0 |
100,060,886 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1 | sEH | 0 |
254,673,297 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)CC1 | BRD4 | 0 |
215,355,848 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])c1c(Nc2nc(Nc3cc(Cl)ccn3)nc(NC3COC3)n2)cccc1[N+](=O)[O-] | sEH | 0 |
8,685,285 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(F)cn1 | Cl.NCc1cocn1 | C=CCC[C@@H](Nc1nc(NCc2cocn2)nc(Nc2ncc(F)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
5,248,898 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(C(=O)N2CCOCC2)cc1 | NCc1nccs1 | C#CC[C@H](Nc1nc(NCc2nccs2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
5,068,352 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1 | CN(C)C(CN)c1ccco1 | C#CC[C@H](Nc1nc(NCC(c2ccco2)N(C)C)nc(Nc2ccc(C#N)cc2)n1)C(=O)N[Dy] | sEH | 0 |
240,743,005 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCC(=O)N[Dy])nc(Nc3ncc([N+](=O)[O-])s3)n2)CC1 | HSA | 0 |
178,198,595 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Cl.NCC1OCCc2ccsc21 | O=C(NCCNc1nc(NCC2OCCc3ccsc32)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)c1ccn[nH]1 | sEH | 0 |
160,626,064 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCCN2CCS(=O)CC2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)C1CCOCC1 | HSA | 0 |
104,124,183 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2ncc(Cl)nc2Cl)n1 | BRD4 | 0 |
66,817,585 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)cc(Cl)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(C)cc(Cl)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
286,007,903 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CC4CC3C3CC43)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
114,909,435 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@@H](Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ncc(Cl)nc2Cl)n1)c1ccsc1 | BRD4 | 0 |
281,573,416 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCCc2ncc(Br)s2)nc(NCc2cc(=O)nc[nH]2)n1 | HSA | 0 |
80,492,704 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
226,198,265 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4ccc(C(=O)N5CCCC5)cc4)nc(Nc4cc(O)ccn4)n3)nc2c1 | sEH | 0 |
211,901,618 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCC(=O)N3CCCO3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)nn1C | sEH | 0 |
290,132,463 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1nc(F)nc2nc[nH]c12 | Cc1c(Br)cncc1CNc1nc(Nc2nc(F)nc3nc[nH]c23)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
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