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 |
|---|---|---|---|---|---|---|
82,271,639 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(NCC3CC4(C3)CC4(F)F)n2)CC1 | sEH | 1 |
82,392,785 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(c5cnn(C)c5)CCCO4)n3)cc12 | sEH | 1 |
172,502,133 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCC1CSCCN1Cc1ccccc1 | Cc1cc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
169,398,774 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cc[nH]c(=O)c1 | Cn1cc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,737,816 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | C=CCSCCN | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1 | sEH | 1 |
203,115,634 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCC=Cc2cccnc2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
227,023,308 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
81,952,817 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1cnc(Cl)nc1 | COc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)nc3)n2)c2ccccc2n1 | sEH | 1 |
121,019,001 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)COC2=O | CCC(CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
82,516,493 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCc3cc4c(s3)CCSC4)n2)CC1 | sEH | 1 |
82,715,615 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])C1CCC(CNc2nc(NCC34CC=CC(C3)OC4)nc(Nc3ccnc(Cl)n3)n2)CC1 | sEH | 1 |
267,910,942 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC(O)c2ccncc2)nc(Nc2cccc3cnccc23)n1)N[Dy] | HSA | 1 |
114,654,054 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cscc1C(F)(F)F | COc1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)cc1OC | BRD4 | 1 |
187,473,246 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CC(C)OC3C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n[nH]1 | BRD4 | 1 |
83,119,925 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Nc1cc(O)ccn1 | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(O)ccn3)n2)cc1C#N | sEH | 1 |
82,133,615 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1ccc(CN)c(Cl)n1 | Cc1cnc(Nc2nc(NCc3ccc(C)nc3Cl)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
161,028,315 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 1 |
72,931,114 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cncc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
82,566,734 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
17,452,503 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | N#Cc1cncnc1N | CC(=O)SCCNc1nc(Nc2ncncc2C#N)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
234,864,243 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N3CC(C(=O)N[Dy])C3)n2)ccc1=O | BRD4 | 1 |
285,313,380 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)[nH]n1 | BRD4 | 1 |
19,515,669 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Nc1nc2c(Br)cccc2s1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
97,595,507 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
167,397,852 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCc1cnc(N2CCOCC2)c(F)c1 | N#Cc1ccc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1 | BRD4 | 1 |
82,739,627 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CC1 | sEH | 1 |
81,830,009 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1nc(F)nc2nc[nH]c12 | CCON(C)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 1 |
54,641,982 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 1 |
206,906,257 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4nc5ccc(Cl)cc5s4)nc(Nc4cccc5cnccc45)n3)ccc2c1 | HSA | 1 |
190,448,575 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
125,350,301 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(C)O)nc(N[C@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
209,049,183 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
14,693,103 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 1 |
83,048,432 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COC1CCC(CCN)CC1 | COc1cc2c(cc1CNc1nc(NCCC3CCC(OC)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OCO2 | sEH | 1 |
45,176,035 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCc1ncc(Br)s1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCCc2ncc(Br)s2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
226,950,282 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | NCC1CCC(F)(F)CC1 | Cc1cc(C#N)c(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)s1 | BRD4 | 1 |
83,378,462 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC=C(Cl)Cl)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C#N)c1C | sEH | 1 |
116,109,921 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
277,170,934 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1nnc(CCCNc2nc(NCc3cncc(F)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)s1 | HSA | 1 |
267,985,708 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2nccc3cccnc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
272,424,059 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cc(F)c(F)c(F)c1 | CC(CNc1nc(Nc2cc(F)c(F)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
217,893,044 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2nncs2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 1 |
82,360,544 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCc2ccsc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,736,931 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
18,151,710 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC/C=C/Br | Br.Br.NCC1CCCN1c1cccnn1 | CC(C)CC(Nc1nc(NC/C=C/Br)nc(NCC2CCCN2c2cccnn2)n1)C(=O)N[Dy] | BRD4 | 1 |
25,520,665 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc2c(s1)COCC2 | CN(c1nc(NCC2(c3ccncc3)CC2)nc(Nc2nc3c(s2)COCC3)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 1 |
199,279,309 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
82,014,956 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCCC3NS(C)(=O)=O)n2)c2ccccc2n1 | sEH | 1 |
188,185,303 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4c(Br)cncc4Br)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2[nH]1 | HSA | 1 |
82,709,399 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1ccc2nccnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4nccnc4c3)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
148,636,663 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncnc1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cncnc2)n1 | HSA | 1 |
166,857,333 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nccs1 | CNC(=O)c1ccc(Nc2nc(Nc3nccs3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1F | BRD4 | 1 |
21,064,233 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | NCc1ccon1 | CCCCC(Nc1nc(NCc2ccon2)nc(Nc2ccc(O)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,761,006 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)OC(C)(C)C)n1)OC(C)(C)C | sEH | 1 |
82,747,826 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3nc(Cl)cc(Cl)n3)n2)CC1 | sEH | 1 |
64,183,624 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2cnccc12 | NCC1(O)CCCC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3(O)CCCC3)nc(Nc3cccc4cnccc34)n2)cc1 | HSA | 1 |
202,407,605 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | sEH | 1 |
83,296,658 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
81,707,753 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Nc1ccnc(Cl)n1 | C#CCOc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)n3)n2)cc1 | sEH | 1 |
83,024,519 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Nc1ccsc1.O=C(O)C(=O)O | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccsc2)n1 | sEH | 1 |
82,602,650 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
65,663,545 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cncc(N)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 1 |
267,382,616 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCN(C(N)=O)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
285,221,356 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1c(O)ncnc1O | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(Nc2c(O)ncnc2O)n1 | HSA | 1 |
229,726,113 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ccc(OC(F)F)cc2)n1 | BRD4 | 1 |
198,074,451 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1Cl | BRD4 | 1 |
159,356,137 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cn2cccc(F)c2n1 | COc1cncc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)n1 | HSA | 1 |
167,892,281 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2ccccc2o1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2nc3ccccc3o2)n1 | sEH | 1 |
187,259,670 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C1NCc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)nc(Nc4nc(OCc5ccccc5)c5nc[nH]c5n4)n3)ccc21 | BRD4 | 1 |
137,741,221 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCC=Cc2cccnc2)nc(NCc2cc3n(n2)CCCO3)n1 | HSA | 1 |
128,819,694 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1nc(CCN)sc1C | COc1ccc(Nc2nc(NCCc3nc(C)c(C)s3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cc1OC | BRD4 | 1 |
212,174,938 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 1 |
81,852,293 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cl.NCCC(=O)NCc1ccccc1 | CN(CCNc1nc(NCCC(=O)NCc2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C1CCOCC1 | sEH | 1 |
70,474,614 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1(OCCO)CCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3(OCCO)CCC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
81,715,292 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COC(=O)c1ccnc(N)c1 | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C(=O)OC)ccn2)n1 | sEH | 1 |
82,124,444 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cc1cccc(OCCCN)c1C.Cl | Cc1ccncc1Nc1nc(NCCCOc2cccc(C)c2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
15,347,262 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CCC1COCCN1CCN.Cl.Cl | Nc1ccc2c(c1)CC(=O)N2 | CCC1COCCN1CCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
289,563,555 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2nc3ccccc3s2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
81,735,530 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | N#Cc1cccc(N)n1 | CC(C)(C#N)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C#N)n3)n2)cc1 | sEH | 1 |
290,027,734 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1cncc(F)c1 | COCc1ccc(Nc2nc(NCc3cncc(F)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1 | HSA | 1 |
13,900,533 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ccc(F)c(Cl)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
99,433,417 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)n1 | HSA | 1 |
104,322,068 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cccnc2)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 1 |
106,990,089 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cc1cc(N)ccc1F | COCc1ccccc1CNc1nc(Nc2ccc(F)c(C)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 1 |
100,759,563 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cc(Br)cn2ccnc12 | Cn1cc(Nc2nc(Nc3cc(Br)cn4ccnc34)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
193,797,987 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nc4c(s3)COCC4)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
59,026,336 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Br.NCc1cccc(Br)n1 | COC(=O)c1cnccc1Nc1nc(NCc2cccc(Br)n2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 1 |
127,904,061 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1nc[nH]n1 | Cc1ncccc1Nc1nc(Nc2nc[nH]n2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
74,937,384 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
82,360,541 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
4,890,084 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1cccc2sc(N)nc12 | C#CC[C@H](Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nc3c(C)cccc3s2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,452,911 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.NCCCOc1cccc(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCOc3cccc(F)c3)nc(NCC3(OCCO)CCC3)n2)CC1 | sEH | 1 |
81,788,897 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCN4CC=C(C)CC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
16,637,123 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)n1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
244,534,400 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | sEH | 1 |
98,898,113 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2cc(CO)ccn2)nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 1 |
82,737,011 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
82,785,347 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3ncco3)n2)CC1 | sEH | 1 |
83,503,091 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | N#Cc1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
83,694,722 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(Cl)nc3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.