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 |
|---|---|---|---|---|---|---|
98,702,608 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)C1 | HSA | 0 |
214,776,364 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | CC(CN)S(C)=O | CC(CNc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
48,029,527 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCC(CN)Oc1ccccc1C.Cl | COC(=O)Cc1nc(N)sc1C | CCC(CNc1nc(Nc2nc(CC(=O)OC)c(C)s2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
235,983,801 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3cnoc3C3CC3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
80,721,161 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)nc2)CC1 | sEH | 0 |
271,341,665 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CC(O)(CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)CN1CCOCC1 | sEH | 0 |
135,103,129 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cl.NCc1nc(-c2ccco2)n[nH]1 | C=CCNC(=O)CNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | HSA | 0 |
182,856,719 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCC1(Cc2ccccc2)CC1 | O=C(O)c1cc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccc(F)cc3F)n2)ccc1C(=O)N[Dy] | sEH | 0 |
51,667,633 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(C)c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NCC3(N4CCOCC4)CCOCC3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
104,869,816 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCc1ncccc1F | COc1ccccc1OCCCCNc1nc(NCc2ncccc2F)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
57,488,059 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cn(C(F)F)c2ccccc12 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 0 |
73,901,404 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1C | HSA | 0 |
82,581,341 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(N5CCCC5)ccn4)n3)c2n1 | sEH | 0 |
238,392,625 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(-n2cncn2)cc1 | Nc1nc2c(s1)CCCC2 | O=C(CC1(CNc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3nc4c(s3)CCCC4)n2)CCCCC1)N[Dy] | HSA | 0 |
73,887,474 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C1NC(Cc2ccc(Nc3nc(NCc4nnc5c(=O)[nH]ccn45)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)cc2)CO1 | BRD4 | 0 |
200,560,630 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CN1CCN(Cc2cccc(N)c2)CC1 | CCN(CCCNc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1)S(C)(=O)=O | HSA | 0 |
103,968,267 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC=Cc3cccnc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)sc2c1CCCC2 | BRD4 | 0 |
47,725,435 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2ccc(-c3ccccc3)cn2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 0 |
34,584,962 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc(C(F)(F)F)n1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCc3cccc(C(F)(F)F)n3)n2)c1 | sEH | 0 |
134,302,688 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3cccnc3OC)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)cc1C | sEH | 0 |
35,072,171 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COC(CN)CC(N)=O.Cl | CN(Cc1ccco1)Cc1ccccc1CN | COc1ccc(C[C@H](Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NCC(CC(N)=O)OC)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
197,277,997 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | NCc1noc2c1COCC2 | CC1=CCN(CCNc2nc(NCc3noc4c3COCC4)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)CC1 | HSA | 0 |
155,745,012 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2nc(Cl)ccc2Cl)n1 | BRD4 | 0 |
262,783,325 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1nc2ccccc2s1 | COCOCCCNc1nc(Nc2nc3ccccc3s2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
283,510,376 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.NCC(F)(F)CC1CC1 | COc1cc(F)ccc1Nc1nc(NCC(F)(F)CC2CC2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
121,170,406 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
239,924,336 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1ccsc1CN | COc1cc(CNc2nc(NCC(=O)N[Dy])nc(NCc3sccc3C)n2)c2ccccc2n1 | sEH | 0 |
259,459,164 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1nc(-c2ccccc2Cl)cs1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4nc(-c5ccccc5Cl)cs4)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)cc2)ccn1 | BRD4 | 0 |
218,765,967 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)ccn1 | BRD4 | 0 |
122,048,903 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
144,211,204 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1cn[nH]c1 | Cc1cccc(OCCCNc2nc(Nc3cn[nH]c3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1C | HSA | 0 |
108,618,745 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCCC3OCCc4ccccc43)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)sc1Br | HSA | 0 |
275,002,696 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.N=C(N)CCCN | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NC(=N)CCCN)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 0 |
90,958,408 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1nc2ccc(Cl)cc2s1 | N#Cc1ccc(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)nc1 | HSA | 0 |
218,376,582 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)ccn1 | BRD4 | 0 |
270,332,112 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1C | BRD4 | 0 |
190,872,094 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COC1(C(F)(F)CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)CCOCC1 | HSA | 0 |
52,455,363 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)n1 | BRD4 | 0 |
139,791,629 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCC(O)COc1ccccc1Br | Cc1cc(C#N)cnc1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
271,797,488 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1cc[nH]c(=O)c1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cc[nH]c(=O)c2)n1)N[Dy] | sEH | 0 |
30,094,831 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Nc1nc[nH]n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc3cccnc3c2)nc(Nc2nc[nH]n2)n1 | HSA | 0 |
22,629,980 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1c2ccccc2nc2ccccc12 | NCCC(O)C1CCCC1 | CCOc1cc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3c4ccccc4nc4ccccc34)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
227,584,233 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 0 |
192,159,004 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2c(C)nn(-c3ccccc3C)c2C)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 0 |
60,042,224 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCON(C)C(=O)CN.Cl | Cl.Cl.NCc1ccc2ccccc2n1 | CCON(C)C(=O)CNc1nc(NCc2ccc3ccccc3n2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | sEH | 0 |
136,724,470 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | NCCN1CC[C@@H](O)C1 | O=C(CNc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)NCc1ccncc1 | HSA | 0 |
35,990,566 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(C)c1cc(N)n[nH]1 | COc1ccc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
59,512,809 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3c(C)cccc3C(=O)N[Dy])nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)cc(Cl)n1 | BRD4 | 0 |
158,544,136 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | NCCc1ccncc1F | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCCc2ccncc2F)nc(NCC2CCN(c3ccc(Br)cc3)C2)n1 | HSA | 0 |
140,139,644 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cn1ccnc1Nc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
274,789,694 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1cc(CN)c2ccccc2n1 | Nc1c2ccccc2nc2ccccc12 | COc1cc(CNc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c2ccccc2n1 | sEH | 0 |
143,864,559 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC(C)S(N)(=O)=O)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)sc2C1 | BRD4 | 0 |
282,970,371 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2ccc(-c3cnco3)cc2)n1 | BRD4 | 0 |
262,923,716 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Nc2nc(Nc3c(C)cc(Cl)nc3Cl)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)ccc1O | sEH | 0 |
9,893,921 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC#CCN | NCc1c(Br)cncc1Br | C=CC[C@H](Nc1nc(NCC#CCC)nc(NCc2c(Br)cncc2Br)n1)C(=O)N[Dy] | sEH | 0 |
7,888,062 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)cc1C#N.Cl | Nc1ncccc1F | C=CCC[C@@H](Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(Nc2ncccc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
127,460,468 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC(O)c2ccncc2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
219,958,886 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ccc3nccnc3c2Br)n1 | sEH | 0 |
179,772,299 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COc1cc(C#N)c(F)cc1N | C=C(Cl)CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cc(F)c(C#N)cc2OC)n1 | sEH | 0 |
178,563,177 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1nc(C2CC2)cs1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2nc(C3CC3)cs2)n1 | BRD4 | 0 |
182,805,384 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(O)c1cc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3cc(Cl)ncn3)n2)ccc1C(=O)N[Dy] | BRD4 | 0 |
197,134,506 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
239,971,766 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | NCC(c1cccc(F)c1)N1CCOCC1 | COc1cnc(Nc2nc(NCC(=O)N[Dy])nc(NCC(c3cccc(F)c3)N3CCOCC3)n2)cn1 | sEH | 0 |
108,823,001 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 0 |
204,823,767 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | C#CCOc1cccc(CNc2nc(NCc3nccn3-c3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
98,159,187 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | NCc1cnc(N2CCOCC2)c(F)c1 | CCOC(=O)c1cncnc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
85,964,159 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1 | sEH | 0 |
272,494,339 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Nc1cc(C2CC2)[nH]n1 | CCOc1ccnc(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | HSA | 0 |
78,639,486 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | NCC1CCC2CC2C1 | COC(=O)c1cnccc1Nc1nc(NCC2CCC3CC3C2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
217,955,658 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CN1CC(CN)CC1=O | CC(CNc1nc(NCC2CC(=O)N(C)C2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)S(N)(=O)=O | BRD4 | 0 |
87,519,682 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Cl)nnc1N | Cc1cc(Nc2nc(Nc3nnc(Cl)cc3C)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | HSA | 0 |
176,693,140 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1ccc(F)cc1F | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc(F)cc2F)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
59,602,091 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2SCCS2)nc(NCCN2CCS(=O)CC2)n1 | sEH | 0 |
90,387,770 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2ncc(F)cc2[N+](=O)[O-])nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
230,442,749 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC3CC4CC3C3CC43)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
68,294,986 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCC1(OCCO)CCC1 | Cl.Cl.NCc1ccncc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(NCC3(OCCO)CCC3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
247,087,458 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1cccc(F)n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2cccc(F)n2)n1)N[Dy] | BRD4 | 0 |
5,656,241 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)C1CCOC1 | Br.Br.NCC1CCCN1c1cccnn1 | C=CCC(CC=C)(Nc1nc(NCC(OC)C2CCOC2)nc(NCC2CCCN2c2cccnn2)n1)C(=O)N[Dy] | sEH | 0 |
35,161,232 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1nc(Cl)ncc1N | NCc1ccon1 | COc1ccc(C[C@H](Nc2nc(NCc3ccon3)nc(Nc3cnc(Cl)nc3OC)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
38,132,339 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | COC(=O)c1nccnc1N | C#Cc1ccc(Nc2nc(Nc3nccnc3C(=O)OC)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
170,611,816 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCCn1cnc2ccsc2c1=O | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NCc3cnc4n3CCOC4)n2)c1Cl | HSA | 0 |
129,855,886 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1nc[nH]n1 | COC1(C(F)(F)CNc2nc(Nc3nc[nH]n3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
111,462,646 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3ncc(C#N)cc3C)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | HSA | 0 |
206,962,947 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4nc(OCc5ccccc5)c5nc[nH]c5n4)nc(Nc4ncc(-c5ccccc5)s4)n3)ccc2c1 | BRD4 | 0 |
40,622,573 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Nc1cccc(F)n1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(Nc2cccc(F)n2)n1 | sEH | 0 |
237,416,341 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cccnc1Cl | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3cccnc3Cl)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
113,353,869 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | BRD4 | 0 |
252,549,874 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)n1 | HSA | 0 |
241,277,296 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | NCCN1CCCOCC1 | O=C(COC[C@H]1CCCN1c1nc(NCCN2CCCOCC2)nc(NCc2cn[nH]c2)n1)N[Dy] | HSA | 0 |
205,756,584 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(O)cn3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
38,066,129 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnccn1 | Cc1cc(N)n[nH]1 | COc1ccc([C@H](Nc2nc(Nc3cnccn3)nc(Nc3cc(C)[nH]n3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
206,465,946 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC(c4cccs4)N4CCOCC4)nc(NCC4(F)CCOC4)n3)ccc2c1 | BRD4 | 0 |
261,619,704 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Nc1nc2ccccc2[nH]1 | CN1CCN(C(=O)CCNc2nc(Nc3nc4ccccc4[nH]3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)CC1 | BRD4 | 0 |
224,047,793 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)c(Br)cn1 | sEH | 0 |
199,311,748 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2cnccn2)n1 | HSA | 0 |
129,953,101 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc2c(s1)COCC2 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc4c(s3)COCC4)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
237,264,835 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(C(F)(F)F)cnc1Cl | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4cc(C(F)(F)F)cnc4Cl)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)sc2C1 | HSA | 0 |
225,489,011 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 0 |
119,187,883 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(Nc2nccnc2C)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
196,645,248 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NC/C=C/Br | N#Cc1ccc(CNc2nc(NC/C=C/Br)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
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