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 |
|---|---|---|---|---|---|---|
74,818,623 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
52,616,615 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CSSCCNc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
83,181,167 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cn1cc(CN)cn1 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cnn(C)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
98,104,925 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCC(C(F)F)CC1 | CC(CNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
72,784,191 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | BRD4 | 1 |
44,048,542 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.Cn1cncc1CN | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC=Cc2cccnc2)nc(NCc2cncn2C)n1)C(=O)N[Dy] | HSA | 1 |
51,398,603 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cncc(N)c1 | CSc1nnc(CN)s1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(SC)s3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
95,732,377 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCc1ccsc1Br | O=C1Cc2cc(Nc3nc(NCc4ccsc4Br)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
111,570,433 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Nc1ccc2nccn2c1 | Cc1nncn1CCCNc1nc(Nc2ccc3nccn3c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 1 |
44,342,111 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCCC3CSC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1Br | sEH | 1 |
271,125,085 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
279,493,460 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCCC1CSC1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCCC2CSC2)nc(NCCC2CCCC2(F)F)n1 | sEH | 1 |
151,930,274 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 1 |
9,952,404 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CN)CC1=O | Cc1ccsc1CN | C=CC[C@H](Nc1nc(NCc2sccc2C)nc(NCC2CC(=O)N(C)C2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,072,465 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | NCc1cnns1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cnns3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
90,094,787 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2CSC2)nc(NCc2nc3c(s2)CCC3)n1 | sEH | 1 |
82,440,338 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ccnc(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
83,115,887 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | CSC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)CCOCC1 | sEH | 1 |
221,272,748 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)cn1 | sEH | 1 |
38,777,648 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
208,967,772 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
147,531,213 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1ccc2c(c1)CNC2=O | Cn1cncc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
209,836,774 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | HSA | 1 |
83,730,326 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)c1ccccc1F | sEH | 1 |
59,710,151 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2c(C)cccc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
81,944,771 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1nc2c(Br)cccc2s1 | COc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 1 |
166,666,216 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)nc(Nc2nccc3cccnc23)n1 | HSA | 1 |
100,014,222 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
197,100,910 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
82,248,812 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])C1CCC(CNc2nc(NCC(=O)N3CCCO3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CC1 | sEH | 1 |
83,493,830 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C#N)n2)n(-c2ccccc2)n1 | sEH | 1 |
157,389,517 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
212,959,412 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cncc(F)c2)nc(NCC(O)c2ccc(Cl)s2)n1 | sEH | 1 |
17,916,996 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)CC(Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
54,587,627 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC1CCc2nc(CN)sc2C1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
54,288,164 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc2cccnc2c2ncccc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc4cccnc4c4ncccc34)n2)c1C | sEH | 1 |
188,385,260 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3cccc4cnccc34)n2)cc1 | sEH | 1 |
82,478,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCCCN2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
126,814,107 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1ccc2c(c1)CNC2=O | Cc1ncccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
82,504,565 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)CC1 | sEH | 1 |
285,044,749 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCC(=O)NCc1ccncc1 | Cn1cncc1C(CNc1nc(NCC(=O)NCc2ccncc2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)N1CCCC1 | HSA | 1 |
83,578,220 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
226,919,535 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
82,250,072 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC(=O)NC4CCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2O1 | sEH | 1 |
125,012,194 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 1 |
82,585,196 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc4cccnc4c4ncccc34)n2)o1 | sEH | 1 |
165,135,362 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4cc(Br)c(Br)s4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)ccc2[nH]1 | sEH | 1 |
51,675,970 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1cc(C)c(Nc2nc(NCC=Cc3cccnc3)nc(NCc3ccc4c(c3)CC(=O)N4C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
83,718,113 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCC1CC2CC1C1CC21 | O=C1CCCN1c1ccc(Nc2nc(NCC3CC4CC3C3CC43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
238,059,266 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(CC1(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)CCCCC1)N[Dy] | sEH | 1 |
111,534,875 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccnc(Cl)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 1 |
82,991,384 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cl.NCc1cc(C(F)(F)F)co1 | COC(=O)c1cscc1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
165,387,224 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(Nc3nc(Br)cn4ccnc34)n2)c1 | sEH | 1 |
187,393,009 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | COC(=O)c1cncc(N)c1 | C#Cc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cncc(C(=O)OC)c3)n2)cc1 | HSA | 1 |
83,560,493 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCCCc1cc(=O)[nH][nH]1 | O=c1cc(CCCNc2nc(NCCC3CSC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH][nH]1 | sEH | 1 |
105,035,735 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CC(C)(CN)CCC#N | Cc1sc(CCNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)nc1-c1ccccc1 | sEH | 1 |
19,051,981 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)[nH]n1 | HSA | 1 |
93,351,386 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2CCOC2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
25,097,012 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | CC(CN)S(C)=O | CC(CNc1nc(NCC(C)(C)CCC#N)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)S(C)=O | sEH | 1 |
125,455,250 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 1 |
115,743,936 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CCC(C(F)F)CC1 | COc1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
163,233,103 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nncs1 | O=C(O)c1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nncs3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
187,491,765 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cn1cc(N)ccc1=O | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4ccc(=O)n(C)c4)n3)nc2)CC1 | BRD4 | 1 |
83,124,626 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CN(C)c1cccnc1CN | Cc1c(Br)cncc1CNc1nc(NCc2ncccc2N(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
96,323,232 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCc1cc(C(F)F)on1 | Cc1sc(Nc2nc(NCc3cc(C(F)F)on3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 1 |
266,529,910 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C#N)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | HSA | 1 |
254,113,317 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CC2(CC2)CO1 | COc1ccc(Nc2nc(NCC3CC4(CC4)CO3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1OC | BRD4 | 1 |
207,656,983 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cnc5n4CCOC5)nc(NCC4(F)CCCCC4)n3)c2O)c1 | HSA | 1 |
16,944,490 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC[C@@H]4NC(=O)NC4=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
217,988,930 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1cncc(F)c1 | CCC(CC)(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)OC | sEH | 1 |
269,963,869 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 1 |
186,296,521 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3nncs3)n2)c1 | HSA | 1 |
104,678,930 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1ccc(N)nn1 | CCC(CNc1nc(Nc2ccc(C)nn2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 1 |
111,246,657 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCc1ccsc1 | CCOc1cc(Nc2nc(NCc3ccsc3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)ccn1 | BRD4 | 1 |
71,326,144 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c(C#N)c1C | HSA | 1 |
10,032,687 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | Cl.Cn1cc(CN)c(Br)n1 | C=CC[C@H](Nc1nc(NCc2ccccc2COC)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
19,931,618 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCC(C)C(Nc1nc(NCCSSC)nc(NCc2nc(-c3ccco3)n[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
167,038,935 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Nc1ccc2c(c1)CNC2=O | Cc1cc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 1 |
121,289,661 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1cscc1CN | Cc1cc(Nc2nc(NCc3cscc3C)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
18,827,310 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(NCC2CCCC2NS(C)(=O)=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
256,728,335 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | N#Cc1cc(N)ccc1Cl | Cl.Cl.NCc1ccc2scnc2c1 | N#Cc1cc(Nc2nc(NCc3ccc4scnc4c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)ccc1Cl | sEH | 1 |
245,991,545 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)nnc4Cl)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)ccc2[nH]1 | sEH | 1 |
82,420,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccccc2C#N)n1 | sEH | 1 |
97,467,202 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
72,659,438 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1nnn[nH]1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2nnn[nH]2)n1 | sEH | 1 |
168,112,121 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cccc(F)c2C)n1 | sEH | 1 |
210,779,638 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | O=C(N[Dy])c1cccc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCc3cncc(F)c3)n2)c1C(=O)O | HSA | 1 |
82,364,195 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2cnoc2C2CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
30,595,031 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCC(CC)(CN)OC | CC(C)(CN)CCC#N | CCC(CC)(CNc1nc(NCC(C)(C)CCC#N)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1)OC | sEH | 1 |
121,420,771 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)Sc1ccccc1 | HSA | 1 |
264,779,288 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
187,588,172 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | sEH | 1 |
30,974,992 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccccc1-c1nnc(N)s1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nnc(-c4ccccc4OC)s3)n2)cn1 | HSA | 1 |
57,555,517 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccc(C[C@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
244,592,354 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc(Br)c(F)n1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(Br)c(F)n2)n1)N[Dy] | sEH | 1 |
82,900,850 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(C(=O)OCC)cn2)n1 | sEH | 1 |
82,034,558 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | NCCc1nccc(C2CC2)n1 | CSc1ccc(CNc2nc(NCCc3nccc(C4CC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
82,026,998 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(SC)CCOCC3)n2)c1 | sEH | 1 |
16,850,953 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cnccn1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cnccn2)n1)C(=O)N[Dy] | HSA | 1 |
47,927,920 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3ncncc3Br)n2)sc1Br | HSA | 1 |
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