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 |
|---|---|---|---|---|---|---|
127,641,805 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
83,559,794 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCC3CSC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1C(C)O | sEH | 1 |
83,447,813 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1C | sEH | 1 |
272,875,543 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ncc[nH]1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ncc[nH]2)n1)N[Dy] | HSA | 1 |
73,179,669 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1ccc(Nc2nc(Nc3c(C(=O)OC)c[nH]c3C(=O)OC)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
510,464 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccsc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(NCc2sccc2C)n1 | sEH | 1 |
18,336,414 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | NCc1sncc1Br | CC(C)CC(Nc1nc(NCc2sncc2Br)nc(Nc2ccc(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
216,484,405 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCCC2CSC2)nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)n1 | HSA | 1 |
82,486,694 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCCOCC3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
52,107,425 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 1 |
81,855,230 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCC4CC(=O)N(C)C4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)c2cc1OC | sEH | 1 |
86,937,498 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
19,130,781 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | N#Cc1c(N)sc2c1CCCC2 | CC(OC(C)(C)C)C(Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2sc3c(c2C#N)CCCC3)n1)C(=O)N[Dy] | BRD4 | 1 |
258,224,001 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)SCCN.Cl | Cc1nc(N)ccc1Cl | CC(=O)SCCNc1nc(Nc2ccc(Cl)c(C)n2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
93,729,218 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
81,947,519 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.NCC(F)(F)C(F)(F)F | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C(F)(F)F)n1 | sEH | 1 |
16,635,544 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cncc(OC)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)sc1Br | HSA | 1 |
53,198,128 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | HSA | 1 |
210,155,452 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4ncoc4c3)n2)s1 | HSA | 1 |
74,738,204 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncnc1 | NC(=O)c1cc(CNc2nc(Nc3cncnc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccn1 | sEH | 1 |
82,201,877 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
166,982,614 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cncc(OC)n2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
74,101,456 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | COC(=O)c1nc(N)sc1Br | C=CCOCCNc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
82,445,921 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CC3)n2)c1 | sEH | 1 |
36,483,435 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1cc(N)ccc1=O | NCc1cc2c(s1)CCSC2 | COc1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
81,834,869 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n1)OC(C)C2 | sEH | 1 |
50,992,476 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(N)cn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cnn(C)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
236,710,706 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cncc(N)c1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | sEH | 1 |
19,493,588 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc3ncoc3c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
263,531,306 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc4nccnc4c3Br)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)o1 | sEH | 1 |
102,674,190 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1ccnc(Cl)c1N | COc1ccc(Nc2nc(Nc3c(C)ccnc3Cl)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
81,897,134 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1ccc2cccc(N)c2n1 | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4ccc(C)nc34)n2)n1 | sEH | 1 |
89,472,260 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
200,476,102 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cl.Cl.NCc1cncc(F)c1 | C=C1CCC(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)CC1 | HSA | 1 |
74,316,126 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(F)c(OC)c(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
124,251,260 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cc(F)c(F)cc1Br | CC(CNc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
198,282,335 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cc(Nc2nc(Nc3nncs3)nc(Nc3ncnc4[nH]ncc34)n2)ccc1Cl | sEH | 1 |
17,697,732 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.NC1CCC(=O)CC1 | COc1ccc(Nc2nc(NC3CCC(=O)CC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,701,106 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)c1 | sEH | 1 |
17,603,667 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
273,037,328 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCC1CSC1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC2CSC2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1)N[Dy] | sEH | 1 |
163,713,901 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3n[nH]cc3C#N)n2)n1 | HSA | 1 |
125,956,009 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | HSA | 1 |
201,344,546 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(-c4ccccc4)cn3)n2)c1F | sEH | 1 |
90,118,560 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
187,908,652 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ncc[nH]4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2[nH]1 | HSA | 1 |
61,718,757 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
31,660,739 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(NCc3ccc4[nH]c(C)cc4c3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 1 |
82,547,144 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
81,761,810 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | N#Cc1ccc(N)cc1C(F)(F)F | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1)OC(C)(C)C | sEH | 1 |
272,633,511 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CSc1ccc(CN)o1.Cl | COc1ccc(Nc2nc(NCc3ccc(SC)o3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1OC | BRD4 | 1 |
120,942,113 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCc1cc(Br)no1 | C=CCSCCNc1nc(NCc2cc(Br)no2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
282,198,981 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
72,571,433 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5cc(F)ccc5o4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
123,729,669 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
188,267,814 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
93,130,797 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2s1 | Cn1cc(Nc2nc(Nc3nc4ccccc4s3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,942,712 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCCC3CC(=O)N(C)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(=O)[nH]1 | sEH | 1 |
28,833,682 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1 | HSA | 1 |
251,793,314 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | CCOc1ccnc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | sEH | 1 |
89,209,481 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc4cnccc4c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)s1 | sEH | 1 |
257,010,553 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cccc2[nH]ccc12 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2cccc3[nH]ccc23)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | HSA | 1 |
81,753,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1)CC(N)=O | sEH | 1 |
96,900,297 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
184,501,666 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(Nc2nc(NCc3ncc[nH]3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)on1 | HSA | 1 |
163,402,420 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(O)c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ncccc3F)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
268,883,332 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)N[Dy] | HSA | 1 |
214,500,896 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1nc[nH]n1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2nc[nH]n2)n1 | sEH | 1 |
226,876,065 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | BRD4 | 1 |
83,422,835 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)CC1 | sEH | 1 |
123,957,570 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
113,566,257 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | BRD4 | 1 |
270,812,288 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CSSCCN.Cl | CSSCCNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
82,456,157 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CCCC(CO3)C4)n2)[nH]1 | sEH | 1 |
258,537,864 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1c(N)cccc1F | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cccc(F)c2C)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
180,234,275 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
83,609,609 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3cccc4c3OCO4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
106,630,569 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc(C(F)F)on1 | O=C1NCc2cc(Nc3nc(NCc4cc(C(F)F)on4)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,218,809 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | N#Cc1ncc(N)cc1C(F)(F)F | N#Cc1ncc(Nc2nc(NCc3cnsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
83,024,378 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Nc1ccc(-c2cnco2)cc1 | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(-c3cnco3)cc2)n1 | sEH | 1 |
18,684,762 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | CN1CCN(Cc2ccccc2N)CC1 | CNC(=O)COCCNc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
178,092,779 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)o1 | sEH | 1 |
83,013,446 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1nn(CCN)c(C)c1Cl | COC1(OC)CC(CNc2nc(NCCn3nc(C)c(Cl)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
54,971,065 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | HSA | 1 |
70,673,783 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc([N+](=O)[O-])cn1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc([N+](=O)[O-])cn3)n2)c1 | sEH | 1 |
87,400,730 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)ccn1 | sEH | 1 |
82,271,333 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(C3)CC4(F)F)n2)s1 | sEH | 1 |
82,303,436 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
81,800,261 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCC(CC)(CNc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
268,964,283 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)s1 | BRD4 | 1 |
123,870,908 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc[nH]n1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(Nc2nc[nH]n2)n1 | sEH | 1 |
269,521,105 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2nc(Cl)ncc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 1 |
265,591,065 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
81,803,909 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1n[nH]c2cc(Cl)ccc12 | CCC1COCCN1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
273,338,329 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4nccnc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)sc1C | HSA | 1 |
81,827,315 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCC1CCCCC(F)(F)C1 | CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 1 |
5,425,669 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc2cccnc12 | CCC(CN)Oc1ccccc1C.Cl | C#CC[C@H](Nc1nc(NCC(CC)Oc2ccccc2C)nc(Nc2nccc3cccnc23)n1)C(=O)N[Dy] | HSA | 1 |
82,014,920 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC2NS(C)(=O)=O)n1 | sEH | 1 |
254,358,491 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | sEH | 1 |
289,934,457 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cn1cc(N)ccc1=O | CCSCCNc1nc(Nc2ccc(=O)n(C)c2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
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