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 |
|---|---|---|---|---|---|---|
13,779,975 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 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(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
8,619,601 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Nc1[nH]c(=O)ncc1F | C=CCC[C@@H](Nc1nc(Nc2[nH]c(=O)ncc2F)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | HSA | 1 |
56,439,642 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1)C1CCOC1 | BRD4 | 1 |
228,601,276 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 1 |
81,829,262 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCc1nnc2c(=O)[nH]ccn12 | CCON(C)C(=O)CNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,193,738 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)C(C)O1 | BRD4 | 1 |
82,143,422 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(C)n3)n2)cs1 | sEH | 1 |
169,398,834 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cn1cc(Nc2nc(Nc3cc(Cl)ccc3C(=O)N[Dy])nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)ccc1=O | BRD4 | 1 |
57,530,631 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncc(Cl)cc1Cl | Cc1ccc(C[C@H](Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3ncc(Cl)cc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
236,925,791 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | O=C(CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ncnc3[nH]ncc23)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
134,903,995 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1 | HSA | 1 |
156,876,169 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4nncs4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)sc2C1 | HSA | 1 |
264,021,175 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(C)c(Cl)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | HSA | 1 |
82,376,747 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
273,131,009 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C=CCSCCN | C=CCSCCNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
267,384,263 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
267,030,656 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCOC(=O)c1csc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n1 | sEH | 1 |
48,316,357 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)on1 | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(Br)c(Nc2nc(Nc3cc(C)no3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
261,337,092 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc3c(c2)CNC3=O)n1)c1cccs1)N[Dy] | BRD4 | 1 |
120,020,640 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1ccc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
275,076,492 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cn1cc(N)ccc1=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
200,996,508 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cc[nH]n1 | Cn1cc(Nc2nc(Nc3cc[nH]n3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)ccc1=O | BRD4 | 1 |
83,134,157 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | NCC1CC2(CC2)CO1 | Cc1cc(=O)oc2cc(Nc3nc(NCC4CC5(CC5)CO4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc12 | sEH | 1 |
192,765,623 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cc[nH]c(=O)c3)n2)c(O)c1 | sEH | 1 |
82,764,911 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)n1 | sEH | 1 |
83,118,836 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2ccc(SC)c(C#N)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
54,650,329 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | HSA | 1 |
139,383,800 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
82,064,495 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cc1cc(F)ncc1CNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
252,707,270 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2nc(Cl)cc(Cl)n2)n1)N[Dy] | sEH | 1 |
83,532,872 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1Cl | sEH | 1 |
44,774,239 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1nc2cccc(Br)n2n1 | CCOC(=O)c1cnc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)cn1 | HSA | 1 |
124,683,082 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCc1noc2c1COCC2 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2noc3c2COCC3)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 1 |
83,786,495 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4cnccc34)n2)cc1C(F)(F)F | sEH | 1 |
251,453,232 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl | BRD4 | 1 |
147,124,515 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
19,436,868 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)nc1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(F)nc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n[nH]1 | BRD4 | 1 |
273,137,547 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC2SCCS2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
234,746,170 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])C1CN(c2nc(NCc3cncc(F)c3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)C1 | HSA | 1 |
81,756,770 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)n1 | sEH | 1 |
257,281,632 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccc(C(=O)NC)c(F)c4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)ccc2n1 | BRD4 | 1 |
83,273,015 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | NCC1(Cc2ccccc2)CC1 | O=C(NCCNc1nc(NCC2(Cc3ccccc3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1cnccn1 | sEH | 1 |
87,659,179 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | HSA | 1 |
20,457,045 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cscc1CN | CCC(C)C(Nc1nc(NCc2cscc2C)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,103,686 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | NCc1ccsc1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2ccsc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
62,588,752 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | N#Cc1nc[nH]c1N | Cn1cc(C[C@@H](Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3[nH]cnc3C#N)n2)C(=O)N[Dy])c2ccccc21 | HSA | 1 |
82,044,224 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 1 |
152,335,184 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 1 |
81,958,133 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(OC)c2)n1 | sEH | 1 |
196,100,721 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nnc(S)s3)n1)OC(C)C2 | BRD4 | 1 |
83,861,036 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Nc1cnccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnccn3)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
154,281,904 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
50,230,244 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1n[nH]c2c(F)c(F)ccc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2C)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | sEH | 1 |
83,622,392 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCc1cc2c(s1)CCSC2 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cc4c(s3)CCSC4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
81,726,695 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1nc(Br)cn2ccnc12 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Br)cn3ccnc23)n1 | sEH | 1 |
81,921,221 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | N#Cc1cncnc1N | COC1(C(F)(F)CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncncc3C#N)n2)CCOCC1 | sEH | 1 |
102,195,105 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
54,990,328 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1nnc2ncccn12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc3cnccc3s2)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
247,277,156 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1ccsc1Br | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ccsc2Br)nc(Nc2ncc(F)cn2)n1)N[Dy] | sEH | 1 |
244,092,890 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c(F)c1 | sEH | 1 |
187,840,320 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCCCn3cnnc3C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)o1 | BRD4 | 1 |
59,735,279 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1c(N)sc2c1CCCC2 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 1 |
44,280,083 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(Cl)c(C#N)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1 | sEH | 1 |
82,537,112 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccs3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
98,413,158 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1ccsc1CN | Cc1cc(Nc2nc(NCc3sccc3C)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
32,089,088 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | sEH | 1 |
251,977,069 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc(Br)cn2ccnc12 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc(Br)cn4ccnc34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | HSA | 1 |
251,454,069 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,452,278 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(OCCO)CCC3)n2)c1 | sEH | 1 |
82,628,165 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | sEH | 1 |
179,968,821 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.Cn1cc(N)ccc1=O | COC(C)(CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1)C1CC1 | BRD4 | 1 |
16,758,808 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | N#Cc1c[nH]nc1N | Cc1ccncc1Nc1nc(Nc2n[nH]cc2C#N)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
275,077,086 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cn1cc(N)ccc1=O | Nc1nc(Cl)c2cn[nH]c2n1 | Cn1cc(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1=O | BRD4 | 1 |
68,934,656 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cncc(N)n1 | NCCc1ccncc1F | COc1cncc(Nc2nc(NCCc3ccncc3F)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)n1 | sEH | 1 |
199,085,494 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2c[nH]c3ccccc23)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
79,414,091 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])C1(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)CCCCC1 | sEH | 1 |
266,214,372 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1Cl | BRD4 | 1 |
21,343,893 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1ccncc1Cl | CCCCC(Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
90,252,305 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc[nH]n1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc[nH]n2)n1 | sEH | 1 |
36,853,763 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | sEH | 1 |
82,399,904 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCC1(Cc2ccccc2)CC1 | Cn1cncc1C(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(Cc3ccccc3)CC2)n1)N1CCCC1 | sEH | 1 |
78,131,728 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(OCc1ccccc1)N1CCc2nc(Nc3nc(NCCN4CC5CCC4C5)nc(NC4(C(=O)N[Dy])CCCC4)n3)sc2C1 | HSA | 1 |
152,079,250 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
18,805,023 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1ccccc1OCCCCNc1nc(NCc2ccc(-n3cncn3)cc2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
81,881,906 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1noc2ccc(F)cc12 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
139,262,569 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
192,654,202 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncc(Cl)cc1F | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ncc(Cl)cc3F)n2)c(O)c1 | HSA | 1 |
283,647,498 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 1 |
181,827,166 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ccc4ncoc4c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)CCN1 | HSA | 1 |
55,005,732 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1c[nH]nc1N | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2n[nH]cc2C#N)n1 | BRD4 | 1 |
83,310,890 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3nc4cnccc4s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,409,066 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2C#N)n1 | sEH | 1 |
82,993,517 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCCC1CCOC1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCC2CCOC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,835,588 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccc(OCCCN)c1C.Cl | Nc1cnc(Cl)cn1 | Cc1cccc(OCCCNc2nc(Nc3cnc(Cl)cn3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
88,736,654 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1nccs1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2nccs2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
186,208,972 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
202,808,929 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)COCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
89,985,680 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2c(c1)CNCC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 1 |
122,056,088 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Nc1ccc(O)cc1Cl | CC(C)(CCC#N)CNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
83,547,827 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(F)(F)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.