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 |
|---|---|---|---|---|---|---|
168,051,971 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1n[nH]c2cc(Cl)ccc12 | COc1ccc(O)c(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1 | sEH | 1 |
265,357,145 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCOCC(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
4,878,328 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.NCc1nnc2ncccn12 | C#CC[C@H](Nc1nc(NCc2nccc3[nH]ccc23)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | HSA | 1 |
17,829,225 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1ccc2c(c1)CCC2=O | Cc1ccc(O)c(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
18,387,456 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCCC2=O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(C)CC(Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,438,765 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
107,712,150 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1nnn[nH]1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2nnn[nH]2)n1 | BRD4 | 1 |
83,606,237 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2cccc(C(F)(F)F)n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccco1 | sEH | 1 |
267,935,237 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(Nc4cnc(Br)cn4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)ccc21 | sEH | 1 |
167,345,505 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3cnoc3C3CC3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | BRD4 | 1 |
81,923,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Nc1cc2cccnc2c2ncccc12 | COC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc4cccnc4c4ncccc34)n2)CCC1 | sEH | 1 |
60,857,961 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1cc(Br)no1 | Cc1cccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c1C(=O)N[Dy] | BRD4 | 1 |
19,248,486 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC(O)COc1ccccc1Br | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC(O)COc3ccccc3Br)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1C | BRD4 | 1 |
207,110,521 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
82,765,235 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)cn1 | sEH | 1 |
134,157,508 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
54,101,842 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | N#Cc1ccnc(N)c1 | Nc1c(O)ncnc1O | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C#N)ccn3)nc(Nc3c(O)ncnc3O)n2)c1C | HSA | 1 |
29,200,458 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | BRD4 | 1 |
81,748,805 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(CCC#N)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | sEH | 1 |
82,385,288 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3cc(O)ccn3)n2)CC1 | sEH | 1 |
244,280,336 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCc3cc(OC)nc4ccccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)CC1 | sEH | 1 |
82,664,138 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1ncnc2[nH]ncc12 | O=C1CCCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncnc5[nH]ncc45)n3)ccc21 | sEH | 1 |
46,086,616 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1c(Br)cncc1CNc1nc(NCc2nccn2-c2ccccc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 1 |
82,982,084 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1cc(CN)c(Br)cn1 | COC(=O)c1ccc(Nc2nc(NCc3cc(OC)ncc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
200,366,873 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(Cl)nc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)n1 | sEH | 1 |
28,192,695 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1ccsc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3sccc3C(=O)OC)n2)c1 | BRD4 | 1 |
218,405,068 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)c1c(Cl)cccc1Cl | HSA | 1 |
82,427,681 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCC1(O)CC1 | N#Cc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CC3)n2)cc1C(F)(F)F | sEH | 1 |
54,057,358 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCc1nnc2ncccn12 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2nnc3ncccn23)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 1 |
245,167,748 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | sEH | 1 |
83,599,400 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cc2cccnc2c2ncccc12 | O=c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc4cccnc4c4ncccc34)n2)occ1O | sEH | 1 |
237,337,597 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)o1 | HSA | 1 |
286,501,934 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ncc(F)cn2)n1 | sEH | 1 |
75,039,621 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,143,998 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCC1OCCc2ccsc21 | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3OCCc4ccsc43)n2)ccc1[N+](=O)[O-] | sEH | 1 |
82,223,240 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2nc3cnccc3s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
14,245,328 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC1CCCC(CN)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC(C)O4)nc(N4CCN(C(=O)OC(C)(C)C)C4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,102,976 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ccc2c(c1)oc1ccccc12 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)cc1Br | sEH | 1 |
101,185,668 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
122,477,929 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
81,946,415 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 1 |
18,725,396 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(C)(CN)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | COC(C)(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)C1CC1 | sEH | 1 |
4,294,639 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | NCc1nc2ccccc2s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cnccn2)n1 | HSA | 1 |
214,249,347 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 1 |
50,506,756 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Cc1cc(CN)c(C)o1 | Cc1ccc(Nc2nc(NCc3cc(C)oc3C)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(CO)c1 | HSA | 1 |
82,494,941 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3coc4ccccc34)nc(NCc3cnn(Cc4ccccc4)c3)n2)CC1 | sEH | 1 |
50,624,188 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Nc1cc(O)ccn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(O)ccn2)n1 | HSA | 1 |
260,143,950 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)CC1=O | BRD4 | 1 |
83,503,409 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCc1cc(F)c(Cl)cc1F | N#Cc1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
81,749,762 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(C)(CCC#N)CNc1nc(NCc2nccn2-c2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
114,094,539 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | BRD4 | 1 |
75,078,011 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cccc5cnccc45)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)n2n1 | sEH | 1 |
25,096,967 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | CC(C)(C)c1ccc(O)c(N)c1 | CN(c1nc(NCC(C)(C)CCC#N)nc(Nc2cc(C(C)(C)C)ccc2O)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 1 |
295,011,105 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1ccccc1N1CCOCC1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
218,163,690 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CS(=O)CC(O)CN.Cl | COc1ccc(Nc2nc(NCC(O)CS(C)=O)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
115,743,117 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
180,966,601 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1ccc2nc(N)sc2c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
199,246,427 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 1 |
225,635,471 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cnccn1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnccn2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | sEH | 1 |
10,276,213 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | C=CC[C@H](Nc1nc(NCC=Cc2cccnc2)nc(NCCS(=O)(=O)Nc2ccccc2)n1)C(=O)N[Dy] | HSA | 1 |
104,809,014 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COCOCCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 1 |
36,671,056 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | N#Cc1ncc(N)cc1C(F)(F)F | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
54,769,457 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.NCC#Cc1cccnc1 | COc1cncc(Nc2nc(NCC#Cc3cccnc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)n1 | sEH | 1 |
33,887,054 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1ncccc1N | Nc1cccc(OCc2ccccc2)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1 | sEH | 1 |
47,293,401 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCc1ccc(CN2CCCC2=O)cc1 | Cc1nnc(CCCNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)s1 | BRD4 | 1 |
216,864,080 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3cccnc3C(=O)N[Dy])n2)CC1 | sEH | 1 |
265,503,341 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1[N+](=O)[O-] | sEH | 1 |
82,057,457 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
83,641,745 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(Br)ccn4)n3)c2cc1OC | sEH | 1 |
199,284,737 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
33,915,003 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc3ccc(=O)n(C)c3)n2)c1 | BRD4 | 1 |
155,985,388 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CSc1nnc(CN)s1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(SC)s3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,762,193 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | NCc1ccnc(-n2cncn2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3ncc(Cl)cc3F)n2)CC1 | sEH | 1 |
269,767,114 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | HSA | 1 |
17,241,753 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OCC(Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
217,480,606 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | HSA | 1 |
259,354,172 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(F)(F)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)(F)F)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)ccc2[nH]1 | sEH | 1 |
83,043,848 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1cc(F)ccc1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,745,805 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1nc2ccccc2[nH]1 | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4[nH]3)n2)s1 | sEH | 1 |
105,459,963 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](Cc4ccco4)C(=O)N[Dy])n3)cc12 | BRD4 | 1 |
19,327,842 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | Cl.NCc1cc(F)c(Cl)cc1F | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2cc(F)c(Cl)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
268,108,723 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cn1nnc(N)n1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4nnn(C)n4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)nc2)CC1 | HSA | 1 |
47,354,359 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC1CCc2nc(CN)sc2C1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3c(s2)CC(C)CC3)n1 | HSA | 1 |
255,229,972 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cncc(N)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 1 |
82,662,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1nc(F)cc(F)n1 | O=C1CCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(F)cc(F)n4)n3)ccc21 | sEH | 1 |
72,628,512 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NC/C=C/Br)nc(Nc2ncnc(Cl)c2Cl)n1 | BRD4 | 1 |
273,244,584 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccc(Cl)cc2s1 | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
236,449,106 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | sEH | 1 |
237,269,354 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CCN(c2ccncc2)CC1 | O=C(CC(Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
131,203,480 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c(F)c1 | HSA | 1 |
17,795,853 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | Cc1sc(N)c(C#N)c1C | Cc1cc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
19,471,646 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)C(O)CCC2 | Cl.Cl.NCc1cncc(F)c1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3c(c2)C(O)CCC3)n1)C(=O)N[Dy] | sEH | 1 |
221,843,643 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(O)cc4Cl)nc(Nc4cnccc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
208,206,046 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | HSA | 1 |
121,469,725 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cncc(F)c1 | O=C(CNc1nc(Nc2cncc(F)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
248,434,868 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)nn1 | sEH | 1 |
182,092,722 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1C | BRD4 | 1 |
83,613,224 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
98,315,565 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1ccsc1Br | COc1ccc(Nc2nc(NCc3ccsc3Br)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
284,384,934 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)C(=O)N1 | BRD4 | 1 |
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