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 |
|---|---|---|---|---|---|---|
204,643,244 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
250,631,272 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cl.Nc1cc(O)ccn1 | CC(CNc1nc(Nc2cc(O)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)Oc1ccc(Cl)cc1 | HSA | 0 |
184,864,072 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(O)CCCC3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)cc1Cl | HSA | 0 |
45,724,041 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1nc2cc(Br)ccn2n1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2ncc(Cl)nc2Cl)n1 | BRD4 | 0 |
243,231,432 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | NCc1ccsc1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccsc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)s1 | BRD4 | 0 |
211,313,170 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)nc(Nc3nc(Cl)ccc3Cl)n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
252,034,761 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1ccc2cc(Br)ccc2c1 | Cc1cc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ccn1 | BRD4 | 0 |
235,868,763 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Nc1ccc(-c2ccccc2)cn1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCC(=O)N2CCCO2)nc(Nc2ccc(-c3ccccc3)cn2)n1 | BRD4 | 0 |
169,291,397 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cn1nnc(N)n1 | Cc1cnc(Cl)nc1Nc1nc(Nc2nnn(C)n2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
243,550,355 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CSSCCN.Cl | CSSCCNc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
174,698,739 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1c(F)cccc1F | Cc1cc(O)cc(C)c1Nc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2c(F)cccc2F)n1 | BRD4 | 0 |
176,467,810 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2nc(Br)cn3ccnc23)n1 | HSA | 0 |
255,897,513 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)OCCCO2 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc3c(c2)OCCCO3)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
208,021,389 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cccc(N5CCOCC5)c4)nc(Nc4cnc(Cl)cc4Cl)n3)c2O)c1 | BRD4 | 0 |
263,779,913 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CCSC1CCC1(O)CNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
17,706,906 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(OC)c(N)c1 | Nc1ncc[nH]c1=O | COc1ccc(OC)c(Nc2nc(Nc3ncc[nH]c3=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
134,411,743 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
83,007,932 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(F)(F)C4(OC)CCOCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)sc2c1 | sEH | 0 |
150,461,938 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.Cn1c(CN)n[nH]c1=O | CCOCCCNc1nc(NCc2n[nH]c(=O)n2C)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
203,008,302 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1cc(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1O | BRD4 | 0 |
242,076,619 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COC1(OC)CC(CN)C1 | CSCc1nnc(CN)[nH]1.Cl | COC1(OC)CC(CNc2nc(NCc3nnc(CSC)[nH]3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)C1 | HSA | 0 |
150,615,267 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1ccncn1 | COc1ccc(Nc2nc(Nc3ccncn3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
182,620,646 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1nc2c(Br)cccc2s1 | O=C(O)c1cc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3nc4c(Br)cccc4s3)n2)ccc1C(=O)N[Dy] | sEH | 0 |
119,313,873 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCC2CCCC2)n1 | BRD4 | 0 |
67,348,243 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(-n2cncn2)cc1 | Nc1cccc(OCc2ccccc2)c1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3cccc(OCc4ccccc4)c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
137,331,467 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1nc2cc(Br)ccn2n1 | CC(CNc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)c1c(Cl)cccc1Cl | sEH | 0 |
290,565,072 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCC(O)C2CCCC2)nc(Nc2cncc(F)c2)n1 | BRD4 | 0 |
276,550,578 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | NCC(O)COc1ccccc1Br | O=C(C[C@H]1CCCN1c1nc(NCC(O)COc2ccccc2Br)nc(Nc2ccc(F)cn2)n1)N[Dy] | BRD4 | 0 |
189,223,869 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC4(O)CCSC4)nc(Nc4ccc(C(=O)N[Dy])cc4C(F)(F)F)n3)nc12 | BRD4 | 0 |
118,601,205 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1noc2ccc(F)cc12 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2noc3ccc(F)cc23)n1 | BRD4 | 0 |
37,362,961 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CSCc1nnc(CN)[nH]1.Cl | NCc1nccs1 | COc1ccc([C@H](Nc2nc(NCc3nnc(CSC)[nH]3)nc(NCc3nccs3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
190,878,318 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cn1cc(C2(CN)CCCO2)cn1 | COC1(OC)CC(CNc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)C1 | BRD4 | 0 |
270,973,385 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1cc[nH]n1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCc2ccncc2F)nc(Nc2cc[nH]n2)n1)N[Dy] | sEH | 0 |
208,120,415 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
193,041,732 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | NCC1(O)CCSC1 | COC(=O)c1scnc1Nc1nc(NCC2(O)CCSC2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 0 |
73,932,539 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2cc(Cl)ccn2)n1 | sEH | 0 |
159,218,152 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)o1 | HSA | 0 |
244,288,374 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1nnc(N)s1 | COc1cc(Nc2nc(Nc3nnc(C)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)ccn1 | BRD4 | 0 |
110,596,466 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC4CC5CC4C4CC54)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)on2)c1 | sEH | 0 |
219,894,686 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
207,771,647 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCCC4SCCS4)nc(NCC4(c5ccncc5)CC4)n3)c2O)c1 | sEH | 0 |
162,272,022 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCCn1cnnn1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCCn2cnnn2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | BRD4 | 0 |
77,141,589 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCC3)n2)nc1C | BRD4 | 0 |
181,301,097 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cl.NCC1CC2(C1)CC2(F)F | Cc1nnc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
240,844,965 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCc1cnn(Cc2ccccc2)c1 | CC1(CCCCNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)OCCO1 | BRD4 | 0 |
62,860,020 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCCC(=O)NC1CCCC1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NCCC(=O)NC3CCCC3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
95,515,378 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
15,438,448 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(=O)c1ccc(N)cc1OC | Cc1cnc(N)s1 | COC(=O)c1ccc(Nc2nc(Nc3ncc(C)s3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
140,212,973 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2CCOC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
121,566,724 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
39,566,441 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCc1cnns1 | COc1cccc(Nc2nc(NCc3cnns3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)c1C(=O)N[Dy] | sEH | 0 |
6,755,791 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(OC)CC(CN)C1 | Nc1cnc(Cl)c(Cl)c1 | C=CCC(Nc1nc(NCC2CC(OC)(OC)C2)nc(Nc2cnc(Cl)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 0 |
97,498,171 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | NCc1nc2c(s1)CCCC2 | O=C1CCC(Nc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
93,300,417 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
244,557,518 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | NCC12CC=CC(C1)OC2 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2nccc3[nH]ccc23)nc(NCC23CC=CC(C2)OC3)n1)N[Dy] | sEH | 0 |
50,105,310 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2nccs2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
232,004,686 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1cnc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3nc(-c4cccnc4)cs3)n2)s1 | HSA | 0 |
169,043,220 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | COC(=O)c1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
33,623,039 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1cc[nH]n1 | COc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3cc[nH]n3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
112,808,125 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCCNC(=O)C2CCC2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
284,500,636 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Nc1nc2c(s1)COCC2 | CN1CC(CNc2nc(Nc3nc4c(s3)COCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1=O | HSA | 0 |
87,660,373 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(NCc2cnsc2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
132,634,665 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1cc[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3cc[nH]n3)n2)CC1 | BRD4 | 0 |
144,059,971 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | NCC1CCCCC(F)(F)C1 | COc1cc2c(cc1CNc1nc(NCC3CCCCC(F)(F)C3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n1)OCO2 | HSA | 0 |
18,336,850 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | CC(CN)S(C)=O | CC(C)CC(Nc1nc(NCC(C)S(C)=O)nc(Nc2ccc(F)c(Cl)c2F)n1)C(=O)N[Dy] | HSA | 0 |
3,214,998 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccccc2Cl)cs1 | NCc1ccsc1 | C#CC[C@@](C)(Nc1nc(NCc2ccsc2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)C(=O)N[Dy] | BRD4 | 0 |
62,413,836 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | CC(O)(CN)c1ccsc1 | Cn1cc(C[C@@H](Nc2nc(NCC(C)(O)c3ccsc3)nc(Nc3cccc(S(C)(=O)=O)c3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
119,430,000 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
274,711,997 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1ccc(CN)c(OC2CCOC2)c1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4ccc(C)cc4OC4CCOC4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cc2)ccn1 | sEH | 0 |
93,586,508 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1cc(Br)ccn1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cc(Br)ccn2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
7,525,190 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | NC/C=C/Br | C=CCC(Nc1nc(NC/C=C/Br)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
128,547,162 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3nnc(S)s3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
195,028,181 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1cc[nH]n1 | C=C(Cl)CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2cc[nH]n2)n1 | sEH | 0 |
245,381,147 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | NCC(O)COc1cccc(Cl)c1Cl | COc1cc2c(cc1CNc1nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n1)OCO2 | sEH | 0 |
193,903,735 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | NCC1(CO)CCOC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3ncc([N+](=O)[O-])s3)n2)c(OC(F)(F)F)c1 | HSA | 0 |
46,903,240 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1(O)CCSC1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(NCC2(O)CCSC2)n1 | HSA | 0 |
112,324,804 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cccc(OCc2ccccc2)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
246,409,286 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.Cl.NCCCN1CCNC(=O)C1 | COC(=O)c1cnc(Nc2nc(NCCCN3CCNC(=O)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cn1 | sEH | 0 |
264,440,539 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | CC(CN)S(C)=O | CC(CNc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)S(C)=O | HSA | 0 |
197,720,956 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
127,681,588 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.NCc1ccsc1C(F)(F)F | COC1(OC)CC(CNc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C1 | HSA | 0 |
247,519,369 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cc1cc(N)cc(F)c1 | COC1(C(F)(F)CNc2nc(Nc3cc(C)cc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CCOCC1 | HSA | 0 |
58,211,815 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCC(F)(F)C1CC1 | Cc1ccc(Nc2nc(NCC3CCNC(=O)C3)nc(NCC(F)(F)C3CC3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
252,112,251 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)s1 | BRD4 | 0 |
293,750,137 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | NCC1CCCn2ccnc21 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCC2CCCn3ccnc32)nc(Nc2ccc3cccnc3c2)n1 | HSA | 0 |
76,364,213 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | NCC1(C2CC2)CCCO1 | CCN1C(=O)C[C@H](CNc2nc(NCC3(C4CC4)CCCO3)nc(NC3(C(=O)N[Dy])CCC3)n2)[C@H]1c1ccncc1 | sEH | 0 |
198,697,233 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
190,424,328 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 0 |
8,762,191 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1ccc(N2CCOCC2)cc1 | C=CC[C@@H](Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1)C(=O)N[Dy] | HSA | 0 |
99,494,047 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1cc(F)ncc1CNc1nc(NCC2CCCC2NS(C)(=O)=O)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
247,623,290 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | CS(=O)CC(O)CNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
291,374,253 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCn2cccnc2=O)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
178,586,339 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3cccnc3F)n2)CC1=O | sEH | 0 |
39,220,584 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | C#CCOc1cccc(CN)c1.Cl | Cl.NCC1OCCc2ccsc21 | C#CCOc1cccc(CNc2nc(NCC3OCCc4ccsc43)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
49,158,766 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CCSCCNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
282,676,991 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
38,295,789 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cl.NCc1cc(Br)no1 | CNC(=O)COCCNc1nc(NCc2cc(Br)no2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
10,964,507 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1(C)CCOC1CCN | NCC1(CO)CC=CC1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCCC3OCCC3(C)C)nc(NCC3(CO)CC=CC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
10,020,473 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCOC1.Cl | Cc1cc([N+](=O)[O-])c(Cl)cc1N | C=CC[C@H](Nc1nc(NCC2(OC)CCOC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)n1)C(=O)N[Dy] | sEH | 0 |
24,215,531 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cc(F)ccc1N | Nc1ncnc2[nH]cnc12 | CCc1cccc(Nc2nc(Nc3ccc(F)cc3OC)nc(Nc3ncnc4[nH]cnc34)n2)c1C(=O)N[Dy] | sEH | 0 |
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