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 |
|---|---|---|---|---|---|---|
82,701,149 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4ncccc34)n2)[nH]1 | sEH | 1 |
179,857,056 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cn1cc(N)ccc1=O | CCC(CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1)Oc1ccccc1C | BRD4 | 1 |
83,611,349 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C1CCCN1Cc1ccccc1CNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
193,779,975 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
250,195,697 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCc1ccsc1Br | N#Cc1ccc(Nc2nc(NCc3ccsc3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
83,184,899 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Nc1nc(Br)cn2ccnc12 | Cc1ccc(Cl)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Br)cn4ccnc34)n2)c1 | sEH | 1 |
127,874,029 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1C | HSA | 1 |
81,755,396 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CC(C)Cn1cnc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc5cc([N+](=O)[O-])ccc5[nH]4)n3)nc3ccccc3c21 | sEH | 1 |
83,666,942 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(F)ccn3)n2)C(C)(C)O1 | sEH | 1 |
242,761,990 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(COc1cccc(-c2csc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4nc5c(s4)CN(C(=O)OCc4ccccc4)CC5)n3)n2)c1)N[Dy] | HSA | 1 |
152,087,518 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cc(N)ccc1F | COC(=O)c1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccc1F | HSA | 1 |
20,042,322 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | Cl.Cn1cc(N)ccc1=O | CCC(C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(Cl)nc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
81,710,525 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | COc1ccc(N)c(Cl)c1 | C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(OC)cc3Cl)n2)cc1 | sEH | 1 |
19,473,717 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
181,052,956 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCc1cc(Br)no1 | COC(=O)c1occc1Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
89,000,072 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)NC4CCCC4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
18,467,203 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | Cn1c(N)cc(=O)n(C)c1=O | CC(C)CC(Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | HSA | 1 |
82,556,846 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3cc(CO)ccn3)n2)CC1 | sEH | 1 |
191,863,382 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC(=O)c1ccc(N)c(F)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2ccc(C(C)=O)cc2F)n1 | sEH | 1 |
62,757,443 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnoc4C4CC4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
195,132,395 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCCS(=O)Cc1ccccc1 | CCOC(=O)c1ncccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | sEH | 1 |
211,858,028 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 1 |
82,352,372 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NCc3nc4cc(F)ccc4o3)n2)CC1 | sEH | 1 |
139,024,048 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5cc(F)ccc5o4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc2[nH]1 | HSA | 1 |
83,074,328 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3c(F)cccc3OC)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
83,407,358 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
81,794,726 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1nc(=O)[nH]cc1Br | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(=O)[nH]cc3Br)n2)CC(C)O1 | sEH | 1 |
250,244,036 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1ncnc2[nH]ncc12 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ncnc3[nH]ncc23)n1)N[Dy] | sEH | 1 |
234,891,715 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1cnc2n1CCOC2 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(N3CC(C(=O)N[Dy])C3)n2)cn1 | HSA | 1 |
95,322,431 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
85,930,527 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C1NCc2cc(Nc3nc(Nc4nc(OCc5ccccc5)c5nc[nH]c5n4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | BRD4 | 1 |
83,467,181 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(c1cccc(CNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1)N1CCCC1 | sEH | 1 |
200,973,215 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1C | sEH | 1 |
4,758,276 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(S(C)(=O)=O)cc1N | Cl.Cn1cc(N)ccc1=O | C#CC[C@H](Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(S(C)(=O)=O)ccc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
187,408,983 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | NCc1cnc(-c2ccccc2)s1 | C=CCSCCNc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
127,759,058 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccsc1Br | COc1cncc(Nc2nc(NCc3ccsc3Br)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | sEH | 1 |
143,371,960 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2(Cc3ccccc3)CC2)n1 | HSA | 1 |
158,626,609 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
229,742,067 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
213,660,805 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.Cl.NCc1cncc(F)c1 | CCON(C)C(=O)CNc1nc(NCc2cncc(F)c2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
191,139,532 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cncc(F)c3)n2)c(F)c1 | HSA | 1 |
127,971,575 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCc3cncc(F)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n1)CC2 | sEH | 1 |
82,724,276 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1ccc(N2CCOCC2)cn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
203,639,716 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCc1ccc(F)nc1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2cccc3ncccc23)n1 | HSA | 1 |
82,831,493 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
167,397,921 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1 | BRD4 | 1 |
18,426,097 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | NCc1cnns1 | CC(C)CC(Nc1nc(NCc2cnns2)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
83,726,675 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1c(O)ncnc1O | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(Nc3c(O)ncnc3O)n2)CC1 | sEH | 1 |
86,571,795 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cnsc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1O | BRD4 | 1 |
124,431,795 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(Br)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
61,987,143 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
15,724,498 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ncc(Cl)nc1Cl | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ncc(Cl)nc3Cl)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
81,942,821 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1nc2ccc(Cl)cc2o1 | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 1 |
245,438,663 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CS(=O)(=O)c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1 | sEH | 1 |
254,354,419 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
83,570,117 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CC4CCC3C4)nc(NCC3OCCc4ccsc43)n2)CC1 | sEH | 1 |
12,250,377 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cc1ccsc1CN | COc1ccc(Nc2nc(NCc3sccc3C)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
25,379,290 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CSSCCN.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CSSCCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
17,715,846 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Cl.Cn1cc(N)ccc1=O | COc1ccccc1OCCCCNc1nc(Nc2ccc(=O)n(C)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
119,208,442 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
81,711,635 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCc1ccc2[nH]ccc2c1 | C#Cc1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
63,894,431 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | N#Cc1cc(N)ccc1Cl | NCC1CCC(C(F)F)CC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc(Cl)c(C#N)c3)n2)cc1 | sEH | 1 |
104,494,352 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1nc(-c2cccnc2)cs1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
82,622,348 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cccnc1NC(=O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cn2)n1 | sEH | 1 |
74,723,904 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
154,267,471 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCn2cccnc2=O)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
59,710,604 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccsc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccsc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
228,208,357 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 1 |
41,907,328 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1ncon1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCc3ncon3)n2)c1 | HSA | 1 |
25,330,622 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccc(O)c(N)c1 | N#Cc1nc[nH]c1N | COc1ccc(O)c(Nc2nc(Nc3[nH]cnc3C#N)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,612,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1 | sEH | 1 |
92,893,393 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCC1CCCn2ccnc21 | COc1cncc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
106,209,868 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccc(C#N)cn2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 1 |
83,549,462 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccsc3C(F)(F)F)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
259,203,198 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cccnc1Cl | Nc1ccc2c(c1)C(=O)CCC2 | O=C(C[C@@H](Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cccnc2Cl)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
30,702,622 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cnc(OC)cc2C(=O)N[Dy])nc(Nc2nccnc2C(=O)OC)n1 | HSA | 1 |
157,345,201 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC4(c5ccncc5)CC4)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)nc12 | HSA | 1 |
188,150,679 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCC(=O)NC2CCCC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
83,052,188 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | NCCc1ncc(Br)s1 | COc1ccc(C)nc1CNc1nc(NCCc2ncc(Br)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
248,949,722 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(F)CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)ccc2[nH]1 | sEH | 1 |
127,327,896 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
66,991,239 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | NCC1CS(=O)(=O)c2ccccc21 | Cn1cc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
181,148,242 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
79,701,795 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1nc2ccccc2s1 | CNC(=O)c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)cc1F | BRD4 | 1 |
285,110,736 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
88,603,974 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 1 |
138,966,240 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2ccc(CN3CCCC3=O)cc2)n1 | BRD4 | 1 |
82,155,314 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnc(C)s3)n2)sc1C | sEH | 1 |
42,053,620 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCc1nc2cnccc2s1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc4cnccc4s3)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
46,253,558 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1c(=O)cc(N)[nH]c1=O | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1 | sEH | 1 |
187,756,068 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(O)c(C)c3)n2)n1 | BRD4 | 1 |
108,922,201 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Nc1ncnc(=O)[nH]1 | O=Cc1cccnc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 1 |
108,568,958 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.NCCc1cc(Br)c(Br)s1 | N#Cc1ccnc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 1 |
93,093,493 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,699,156 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
216,921,763 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(C)c(C(=O)OCC)s2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 1 |
62,864,900 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCCC1CSC1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCCC2CSC2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | sEH | 1 |
54,144,866 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | NCCC(=O)NC1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)NC4CCCC4)nc(Nc4c(C(=O)N[Dy])ccc(C)c4C)n3)ccc2[nH]1 | sEH | 1 |
82,865,951 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCCC3OCCC3(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
61,888,848 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2ncccc12 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
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