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 |
|---|---|---|---|---|---|---|
188,178,777 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCCc3coc4ccccc34)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)N1 | BRD4 | 0 |
137,093,860 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2ccc(F)cc2F)n1 | HSA | 0 |
143,121,058 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1ccc(Cl)cc1F | Cc1cccc(OCCCNc2nc(Nc3ccc(Cl)cc3F)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1C | HSA | 0 |
133,301,750 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Nc1cccnc1Cl | Cc1ccc(F)c(Nc2nc(Nc3cccnc3Cl)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)c1 | sEH | 0 |
153,090,228 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cn1 | BRD4 | 0 |
111,677,914 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2C=CCC2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
62,179,832 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | N#CC1=C(N)CCC1 | Cn1cc(C[C@@H](Nc2nc(NCC34CCC(C)(CO3)C4)nc(NC3=C(C#N)CCC3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
260,449,920 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC1(C)CC(CN)C(C)(C)O1 | Nc1nc(F)nc2nc[nH]c12 | CC1(C)CC(CNc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)C(C)(C)O1 | BRD4 | 0 |
223,827,455 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCCn4cnc5ccsc5c4=O)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)CC(=O)N2C)cnn1C | sEH | 0 |
158,749,013 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1)c1ccc(F)cc1 | sEH | 0 |
237,237,986 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1ccccn1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2ccccn2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
191,624,964 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | BRD4 | 0 |
89,430,695 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCC1(CO)CCOC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4(CO)CCOC4)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
185,953,051 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC4(O)CCCC4)nc(Nc4ccc(C(=O)N[Dy])c(F)c4)n3)cc12 | HSA | 0 |
52,410,765 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1nc(CN)oc1C.Cl.Cl | CCOC(CNc1nc(NCc2nc(C)c(C)o2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
61,257,995 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1ccc2nsnc2c1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc3nsnc3c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | sEH | 0 |
226,170,189 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4ccc[nH]c4=O)nc(Nc4nc(Br)cn5ccnc45)n3)nc2c1 | BRD4 | 0 |
257,770,471 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCc1cnoc1C1CC1 | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(NCc3cnoc3C3CC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccn1 | HSA | 0 |
242,077,514 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COC1(OC)CC(CN)C1 | Nc1cc[nH]c(=O)c1 | COC1(OC)CC(CNc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)C1 | sEH | 0 |
186,632,827 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)sc1Br | HSA | 0 |
86,751,713 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | NCC1CCC(F)(F)CC1 | Cn1ccnc1Nc1nc(NCC2CCC(F)(F)CC2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
53,640,684 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COc1ccc(C)nc1CN.Cl.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | COc1ccc(C)nc1CNc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 0 |
165,972,951 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1sc(CN)nc1C(C)C | Cc1cc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
262,884,575 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4ccc(SC)o4)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)sc2c1 | sEH | 0 |
57,513,560 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)nc(Cl)n1 | COCOCCCN | COCOCCCNc1nc(Nc2cc(Cl)nc(Cl)n2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | sEH | 0 |
35,251,861 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1ccc(F)c(N)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(C)ccc2F)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
49,602,047 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 0 |
22,304,675 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1nc2cnccc2s1 | Nc1nccnc1Br | CCOc1cc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3nccnc3Br)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
38,189,434 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1c(N)cccc1F | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2cccc(F)c2C)n1 | HSA | 0 |
35,121,032 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1ccc(CN)c(C)c1OC | Nc1ccnc(Cl)c1 | COc1ccc(C[C@H](Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccnc(Cl)c3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
125,212,081 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cnc(Br)cn2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | HSA | 0 |
285,877,439 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cn1nnc(N)n1 | Cc1nc(Nc2nc(Nc3nnn(C)n3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
135,433,140 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cc(Br)cn2ccnc12 | Cc1cc(C#N)cnc1Nc1nc(Nc2c(Br)cccc2C(=O)N[Dy])nc(Nc2cc(Br)cn3ccnc23)n1 | BRD4 | 0 |
247,621,095 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CS(=O)(=O)c1cccc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | BRD4 | 0 |
68,747,606 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(=O)c1cnc(SC)nc1N | Cl.Cl.NCc1ccc2ccccc2n1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc3ccccc3n2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
109,229,738 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2cnc(OC)cn2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 0 |
146,417,537 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3ccc(Cl)nc3C)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cc1OC | sEH | 0 |
60,326,029 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cccc(OCCCN)c1C.Cl | Cl.NCc1cscc1C(F)(F)F | Cc1cccc(OCCCNc2nc(NCc3cscc3C(F)(F)F)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1C | HSA | 0 |
110,887,719 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3cc(Cl)ccc3F)n2)C1 | BRD4 | 0 |
189,946,943 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | CC(CN)Cn1cccn1 | Cc1cc(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)nn1C | sEH | 0 |
87,286,697 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | NCCC1CCOC1 | CN(C)C1(CNc2nc(NCCC3CCOC3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)CCSC1 | sEH | 0 |
130,666,395 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCC1CCCn2ccnc21 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2cncc(Cl)n2)n1 | BRD4 | 0 |
239,257,354 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | NCc1cnc(-c2ccccc2)s1 | O=C(CC1(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCc3cnc(-c4ccccc4)s3)n2)CCCCC1)N[Dy] | HSA | 0 |
59,381,888 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1ccc(O)cc1C(F)(F)F | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 0 |
212,253,594 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 0 |
236,410,884 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2nncs2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
266,018,497 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | CC(C)NC(=O)NCCN.Cl.Cl | COC(=O)c1ccnc(Nc2nc(NCCNC(=O)NC(C)C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | HSA | 0 |
241,096,045 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | CSc1ccc(CNc2nc(NCc3ccncc3C(F)(F)F)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)o1 | HSA | 0 |
184,254,165 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COC(=O)c1ccsc1N | CCSCCNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2sccc2C(=O)OC)n1 | BRD4 | 0 |
106,942,401 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCc1cc(Br)no1 | COC(=O)c1cc(Nc2nc(NCc3cc(Br)no3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
19,104,926 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCCC3CC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(=O)[nH]1 | sEH | 0 |
191,586,949 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c(F)c1 | HSA | 0 |
190,958,675 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1nc(Cl)ncc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
165,730,260 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCSCCNc1nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
57,690,215 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc(O)cc1C(F)(F)F | Cc1ccc(C[C@H](Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)C(=O)N[Dy])cc1 | sEH | 0 |
19,202,100 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ncns1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ncns3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cn1 | BRD4 | 0 |
162,957,510 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCCc3ccno3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)n1 | BRD4 | 0 |
237,587,125 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1cnc(Cl)c(Cl)c1 | CC1=CCN(CCNc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)CC1 | HSA | 0 |
218,989,079 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | C#Cc1ccc(Nc2nc(NCc3cncc(Br)c3C)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
202,118,261 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cnc1Br | sEH | 0 |
288,707,162 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3nncs3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | sEH | 0 |
295,074,296 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cn1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3ccc(F)cn3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc1O | sEH | 0 |
202,248,994 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | CC(O)(CN)c1ccsc1 | Cn1nccc1CNc1nc(NCC(C)(O)c2ccsc2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
31,450,633 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)cn1 | HSA | 0 |
263,577,884 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2cnc(Cl)cc2Cl)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
183,390,225 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(C)cc(Cl)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)n[nH]1 | BRD4 | 0 |
58,013,833 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cn1 | N#Cc1ccc2nc(N)sc2c1 | COc1ccc(Nc2nc(Nc3nc4ccc(C#N)cc4s3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
149,147,327 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | sEH | 0 |
214,166,256 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2Cc3c(Nc4nc(NCCc5c[nH]c6cc(Cl)ccc56)nc(Nc5cccc(I)c5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | BRD4 | 0 |
233,967,936 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccccc1N1CCOCC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(N4CCC(C(=O)N[Dy])C4)n3)ccc21 | BRD4 | 0 |
160,699,666 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCCc2nccn2C(F)F)nc(NCC(F)(F)CC2CC2)n1 | HSA | 0 |
18,356,753 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | NCc1nc2ccccc2s1 | CC(C)CC(Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
64,654,699 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ncc1[N+](=O)[O-] | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
187,617,648 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | N#Cc1cccc(N)n1 | COCc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc(C#N)n3)n2)cc1 | BRD4 | 0 |
32,181,565 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCC1CCCC1(F)F | Cc1cc(N)ncc1[N+](=O)[O-] | COc1cc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(C)c([N+](=O)[O-])cn3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
58,433,283 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1ccnc1N | Nc1cc(N2CCCC2)ccn1 | Cc1ccc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3nccn3C)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
35,463,359 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCCCOc1cccc(F)c1 | NC[C@@H]1CCC(=O)N1 | COc1ccc(C[C@H](Nc2nc(NCCCOc3cccc(F)c3)nc(NC[C@@H]3CCC(=O)N3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
255,652,263 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | N#Cc1ccnc(N)c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3cc(C#N)ccn3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cn1 | BRD4 | 0 |
188,373,219 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cccc(N3CCCC3)c2)n1 | BRD4 | 0 |
81,370,200 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C1(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3ccc4nccnc4c3Br)n2)CCc2ccccc21 | BRD4 | 0 |
177,195,759 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCc1nc(-c2ccsc2)no1 | N#Cc1c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)sc2c1CCCC2 | BRD4 | 0 |
8,507,056 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | C=CCC[C@@H](Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
213,354,783 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
146,717,514 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | NCCC1CCOC1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCCC2CCOC2)nc(NCC2(CO)CC3C=CC2C3)n1 | BRD4 | 0 |
106,463,731 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 0 |
4,173,503 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1ccc2nc(N)sc2c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2nc3ccc(OC)cc3s2)n1 | sEH | 0 |
87,849,905 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2sc3c(c2C#N)CCCC3)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
52,997,669 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | sEH | 0 |
222,412,141 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Nc1ccc2c(c1)OCO2 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccc5c(c4)OCO5)nc(Nc4nc(-c5ccc(C(=O)N[Dy])cc5)cs4)n3)c2)CC1 | HSA | 0 |
129,001,014 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCC1CCC2CC2C1 | Cc1nnc(Nc2nc(NCC3CCC4CC4C3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)s1 | BRD4 | 0 |
238,534,924 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(CC1(CNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)CCCCC1)N[Dy] | HSA | 0 |
249,707,326 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cc1cc(N)nn1C | COCC1(CNc2nc(Nc3cc(C)n(C)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CCCCC1 | HSA | 0 |
62,957,532 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(Cl)ccn1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2cc(Cl)ccn2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
234,707,450 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ncc(Cl)cc1F | O=C1CC(CNc2nc(Nc3ncc(Cl)cc3F)nc(N3CC(C(=O)N[Dy])C3)n2)CCN1 | sEH | 0 |
85,764,140 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | C=CCOCCCN | C=CCOCCCNc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
147,269,623 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | COc1cc(N)cc(OC)c1 | COC(=O)c1cscc1Nc1nc(Nc2cc(OC)cc(OC)c2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 0 |
103,568,813 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC1(C)NC(=O)N(CCCNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)C1=O | sEH | 0 |
36,028,357 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(CN)CCC2(CC1)OCCO2 | Nc1ccc2cc(Br)ccc2c1 | COc1ccc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3ccc4cc(Br)ccc4c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
265,765,929 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)nc1Cl | BRD4 | 0 |
104,073,812 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CNC(=O)C2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
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