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 |
|---|---|---|---|---|---|---|
217,917,873 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCSC(C)=O)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,264,694 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC2C=CCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
169,891,885 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1nccs1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2nccs2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
275,276,850 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCC1(CO)CC2C=CC1C2 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1OC | BRD4 | 1 |
82,607,423 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)CC1 | sEH | 1 |
253,035,600 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.Cn1cc(N)ccc1=O | COc1cccc(F)c1CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 1 |
82,604,927 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)cn3)n2)c1 | sEH | 1 |
18,613,761 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.NCC(O)c1ccncc1 | CCC(CNc1nc(NCC(O)c2ccncc2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)Oc1ccccc1C | BRD4 | 1 |
109,916,806 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc4nsnc4c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)c1C | HSA | 1 |
83,200,355 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1nc2ccccc2s1 | Cc1cccc(OCCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4s3)n2)c1C | sEH | 1 |
168,433,142 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCc3cnc4n3CCOC4)n2)c1 | sEH | 1 |
58,962,001 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | N#Cc1ccsc1N | CCS(=O)CCNc1nc(Nc2sccc2C#N)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 1 |
82,557,773 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)cc1C(F)(F)F | sEH | 1 |
21,516,191 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)n1)C(=O)N[Dy] | sEH | 1 |
201,367,303 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 1 |
74,256,809 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
82,684,559 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1c2ccccc2nc2ccccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3c4ccccc4nc4ccccc34)n2)CC1 | sEH | 1 |
196,011,296 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nccnc1Br | O=C(N[Dy])c1ccc(Nc2nc(Nc3nccnc3Br)nc(Nc3cccc4cnccc34)n2)cn1 | sEH | 1 |
82,924,676 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCCc1ccncc1F | CCS(=O)(=O)N1CC(CNc2nc(NCCc3ccncc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
74,852,141 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nccs1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCC2CSC2)nc(Nc2nccs2)n1 | sEH | 1 |
273,814,161 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1cc(N)cc(Cl)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(C)cc(Cl)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
123,371,517 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Nc1ccc(O)cc1Cl | COc1ccc(Nc2nc(Nc3ccc(O)cc3Cl)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
81,939,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Cl.NCCOC1CCS(=O)(=O)C1 | COc1c(F)cc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
82,294,037 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
274,031,197 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@H](Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1)N[Dy] | HSA | 1 |
83,056,328 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.NCc1cc(C(F)(F)F)co1 | COc1ccc(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
206,113,039 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | NCc1nc2ccccc2s1 | COC(=O)c1occc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 1 |
234,653,170 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ccncc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cnccc2C)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 1 |
96,211,713 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
87,595,656 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCCc2nnc(C)s2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
17,141,136 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c[nH]c2ccccc12 | NCc1nc2ccccc2s1 | CC(C)(C)OCC(Nc1nc(NCc2nc3ccccc3s2)nc(NCc2c[nH]c3ccccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
274,734,089 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(=O)c1cccc(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n1 | sEH | 1 |
83,660,798 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3Br)n2)c(Cl)n1 | sEH | 1 |
163,587,678 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCCC(=O)NCc1ccncc1 | CNC(=O)c1ccc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1F | BRD4 | 1 |
116,064,996 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(NCCNc1nc(NCCC2CCCC2(F)F)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)c1ccn[nH]1 | BRD4 | 1 |
83,163,239 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | N#Cc1c(N)sc2c1CCCC2 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)ccn1 | sEH | 1 |
187,815,492 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cn1nnc(N)n1 | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nnn(C)n2)n1 | BRD4 | 1 |
191,757,419 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.Cl.NCc1cncc(F)c1 | C=C(C)COCCNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 1 |
115,949,155 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | HSA | 1 |
29,871,181 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cncn2C)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | HSA | 1 |
73,176,255 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCc1cccc2cc[nH]c12 | COC(=O)c1cc(Nc2nc(NCc3cccc4cc[nH]c34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
102,194,457 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 1 |
46,660,460 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1nc2ccccc2s1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
82,968,569 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCCC1OCCc2ccccc21 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCCC2OCCc3ccccc32)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
50,993,450 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3cc4cccnc4c4ncccc34)n2)n1 | sEH | 1 |
253,964,311 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1cc2cc(CN)ccc2[nH]1 | CCOCCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
162,608,739 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1ccc2c(c1)CNC2=O | COc1cccc(F)c1CNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
153,928,702 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CS(=O)CC(O)CNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 1 |
178,081,663 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 1 |
147,725,600 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
140,445,515 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])nc(Nc4cccc5ocnc45)n3)ccc21 | sEH | 1 |
95,423,318 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
253,608,789 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 1 |
82,686,626 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3cccc(CN4CCCCC4)c3)n2)CC1 | sEH | 1 |
138,867,671 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3cncc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1C | sEH | 1 |
73,848,951 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
82,914,167 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1nc(N)ccc1[N+](=O)[O-] | CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | sEH | 1 |
177,150,592 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 1 |
82,848,644 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC(C)OC(C)(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
46,411,402 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)n1 | HSA | 1 |
19,007,209 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
268,029,114 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cc1ccsc1CN | CC(=O)SCCNc1nc(NCc2sccc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 1 |
82,062,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | N#CC1=C(N)CCC1 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2=C(C#N)CCC2)n1 | sEH | 1 |
167,723,291 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n[nH]1 | sEH | 1 |
40,494,717 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | NCc1ccc(CN2CCCC2=O)cc1 | COC(=O)c1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)cc1O | BRD4 | 1 |
272,547,159 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC(=O)c1cc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1F | BRD4 | 1 |
82,231,046 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,612,681 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
83,020,688 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | NCc1cccc(C(=O)N2CCCC2)c1 | COC[C@H](CNc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
208,587,407 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
112,113,034 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3cnccc23)n1)C1CC1 | HSA | 1 |
50,068,033 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4nc(Cl)ccc4Cl)nc(Nc4c(C)cc(Br)cc4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
19,370,796 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCC(F)(F)C1CC1 | CC(OC(C)(C)C)C(Nc1nc(NCC(F)(F)C2CC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
227,340,243 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCS(=O)(=O)Nc4ccccc4)nc(NCC4(C5CC5)CCCO4)n3)sc2c1 | BRD4 | 1 |
83,385,203 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCCC3(F)F)nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
184,316,066 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nc[nH]n1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3nc[nH]n3)n2)c1 | sEH | 1 |
250,997,147 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCCC1SCCS1 | Cc1cnc(CCNc2nc(NCCC3SCCS3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)s1 | sEH | 1 |
48,432,965 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1c[nH]nc1N | Cc1cc(Br)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3n[nH]cc3C#N)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
155,906,420 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1[nH]c(=O)ncc1F | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2[nH]c(=O)ncc2F)n1 | sEH | 1 |
83,404,916 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
82,887,206 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1cccc(-c2cc(N)on2)c1 | CCC(CC)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(-c3cccc(OC)c3)no2)n1)OC | sEH | 1 |
81,833,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCOc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(=O)N(Cc4ccccc4)C3)n2)ccn1 | sEH | 1 |
81,915,704 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1nc(CCN)sc1C | COC(CNc1nc(NCCc2nc(C)c(C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C1CCCOC1 | sEH | 1 |
82,338,953 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCCn3cnnn3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
63,998,565 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccc2[nH]ccc2c1 | NCc1cccnc1OC(F)F | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3cccnc3OC(F)F)n2)cc1 | BRD4 | 1 |
82,439,708 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
81,948,275 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1n[nH]c2cc(Cl)ccc12 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
167,161,149 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1=O | BRD4 | 1 |
258,822,912 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCOc1ccc(F)c(F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCCOc2ccc(F)c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
83,247,986 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCc1cc(F)cc(F)c1 | Cc1sc(CCNc2nc(NCc3cc(F)cc(F)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
498,109 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cnc(N)[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncc(C(=O)OCC)[nH]2)n1 | HSA | 1 |
20,977,540 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(F)c1CN | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2c(F)cccc2OC)n1)C(=O)N[Dy] | HSA | 1 |
260,598,687 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC1(OC)CC(CN)C1 | Nc1cc(Cl)c(O)c(Cl)c1 | COC1(OC)CC(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)C1 | BRD4 | 1 |
19,513,145 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | NCc1cc2c(s1)CCSC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 1 |
82,705,193 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3cccc4ocnc34)n2)CC1 | sEH | 1 |
166,887,022 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Nc1nc2ccccc2s1 | COC(=O)c1nccnc1Nc1nc(Nc2nc3ccccc3s2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
81,830,204 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | CC(C)(C)c1nnc(CN)s1.Cl | CCON(CC)C(=O)CNc1nc(NCc2nnc(C(C)(C)C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
57,333,210 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,308,230 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCCCOc3cccc(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nn1C | sEH | 1 |
82,445,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CC3)n2)o1 | sEH | 1 |
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