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 |
|---|---|---|---|---|---|---|
273,332,289 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
224,447,557 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | CC1CC(CN)C(C)O1 | C=CCOCCNc1nc(NCC2CC(C)OC2C)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
291,586,906 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
79,239,939 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
187,545,724 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | NCc1ccsc1 | CN1CCN(CCNc2nc(NCc3ccsc3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)CC1 | HSA | 0 |
169,173,771 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCC2CCCC2NS(C)(=O)=O)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
4,531,645 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | NCc1cc(F)cc(F)c1 | C#CC[C@H](Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
164,011,396 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cl.NCCN1CCCS1(=O)=O | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCCCF)nc(NCCN3CCCS3(=O)=O)n2)c1 | HSA | 0 |
235,043,949 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccc2[nH]ccc2c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2ccc3[nH]ccc3c2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
36,521,917 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1CCCC2(CCC2)C1O | NCC1(C2CC2)CCCO1 | COc1ccc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(NCC3(C4CC4)CCCO3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
210,049,238 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c1C | sEH | 0 |
240,926,429 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCC1(CO)CCOC1 | CN1CCN(Cc2ccc(Nc3nc(NCC4(CO)CCOC4)nc(N4CCC[C@@H]4COCC(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | sEH | 0 |
41,045,517 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ncc(Cl)cc1Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCC2(CO)CCOC2)nc(Nc2ncc(Cl)cc2Cl)n1 | BRD4 | 0 |
256,141,401 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CCOC(CN)CN(C)C | NCc1noc2c1COCC2 | CCOC(CNc1nc(NCc2noc3c2COCC3)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)CN(C)C | BRD4 | 0 |
62,263,966 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.NCC1CCCC1 | CNC(=O)C(O)CNc1nc(NCC2CCCC2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
252,146,396 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1ccc2nccnc2c1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ccc3nccnc3c2)n1)N[Dy] | sEH | 0 |
186,067,050 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3cc(Cl)ccc3F)n2)CCOCC1 | BRD4 | 0 |
55,292,313 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)o1 | BRD4 | 0 |
280,392,814 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
272,169,704 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1nccs1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2nccs2)n1)N[Dy] | sEH | 0 |
292,850,735 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
48,401,928 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1cc(Br)c(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
290,200,441 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1ccc(O)c(CNc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
196,970,079 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCC1CCC2CC2C1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
43,355,555 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCCn1cnc2sccc2c1=O | CSc1ncc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])n1 | sEH | 0 |
256,674,768 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCc1cccc2cc[nH]c12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cccc3cc[nH]c23)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
129,111,944 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
118,017,881 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1nncs1 | Cc1cc(Nc2nc(Nc3nncs3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
140,047,538 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Nc1nc2ccc(Cl)cc2o1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 0 |
10,515,720 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1C(F)(F)F | Nc1nc2c(Br)cccc2s1 | C=CC[C@H](Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(Nc2nc3c(Br)cccc3s2)n1)C(=O)N[Dy] | BRD4 | 0 |
213,584,807 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Nc1nccc(=O)[nH]1 | CC(C)CC(C)(CNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
278,945,630 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1ncon1 | CC(C)(CCC#N)CNc1nc(NCc2ncon2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
258,394,649 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COC(=O)c1cnc(N)cn1 | Cc1ccsc1CN | COC(=O)c1cnc(Nc2nc(NCc3sccc3C)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cn1 | sEH | 0 |
172,679,701 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1cc(CO)ccn1 | O=C(CNc1nc(Nc2cc(CO)ccn2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)NC1CCC1 | HSA | 0 |
724,095 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CC(CN)N1CCC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)N2CCC2)nc(NC2=NC(=O)CS2)n1 | BRD4 | 0 |
245,299,314 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cc1cc(Cl)ncc1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cnc(Cl)cc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
59,264,907 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3ccc(Cl)nc3C)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
13,931,566 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | Cl.Cl.NCC#Cc1cccnc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC#Cc2cccnc2)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
88,978,919 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2ccc3cn[nH]c3c2)n1 | sEH | 0 |
34,246,530 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCCCN4CCNC(=O)C4)nc(Nc4cc(OC)ccc4C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
235,709,573 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1c(O)ncnc1O | Cc1cc(O)cc(C)c1Nc1nc(Nc2c(O)ncnc2O)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 0 |
151,421,337 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
1,718,926 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1cc(Br)c(Br)s1 | NCc1ccsc1 | C#CC[C@@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCc2ccsc2)n1)C(=O)N[Dy] | HSA | 0 |
239,871,432 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | COC(=O)c1ccnc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(NCC(=O)N[Dy])n2)c1 | BRD4 | 0 |
152,905,927 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(O)cc(C)c1Nc1nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
32,983,394 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1ncc(N)cn1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cnc(OC)nc2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
115,801,495 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc2c(c1)CNC2=O | CSc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
217,074,054 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1ccc(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)cc1OC | BRD4 | 0 |
260,044,968 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCC1CCC(F)(F)CC1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC3CCC(F)(F)CC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | BRD4 | 0 |
209,036,736 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2nc3ccccc3o2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
71,025,278 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COC(CN)C1CCCOC1 | Cl.Cl.NCCc1nccn1C(F)F | COC(CNc1nc(NCCc2nccn2C(F)F)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
207,573,481 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4CCCOC4)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)ccc2N1 | HSA | 0 |
243,653,465 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccc1Cl | sEH | 0 |
253,120,018 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | N#Cc1ccsc1N | Cc1cc(Nc2nc(Nc3sccc3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)ccc1F | HSA | 0 |
187,535,582 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | sEH | 0 |
3,914,321 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1cc(Br)no1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cc(Br)no2)n1 | sEH | 0 |
1,134,112 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCS(C)(=O)=O.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | C#CC[C@@H](Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc2nc(OC)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 0 |
174,542,153 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COCc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cc1 | sEH | 0 |
235,873,903 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cl.NCc1ccc[nH]c1=O | NC(=O)C(F)(F)CNc1nc(NCc2ccc[nH]c2=O)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | HSA | 0 |
69,091,032 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)cn1 | BRD4 | 0 |
22,952,362 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1cc(F)cc(F)c1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
211,935,234 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCCN1CCCS1(=O)=O | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCCN2CCCS2(=O)=O)nc(NCC2CCOC3(CCOCC3)C2)n1 | BRD4 | 0 |
183,696,270 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ncnc4[nH]ncc34)n2)cc1C(F)(F)F | BRD4 | 0 |
215,542,151 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1c(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ccc(F)cc3Cl)n2)cccc1[N+](=O)[O-] | sEH | 0 |
181,526,426 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2nnc3ncccn23)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1 | sEH | 0 |
15,558,013 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CS(=O)(=O)NC(=O)CCN.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
6,968,144 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | C=CCC(Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCc2ccc(C(C)O)c(C)n2)n1)C(=O)N[Dy] | sEH | 0 |
281,256,247 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCc1cccc2c1OCO2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2cccc3c2OCO3)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
267,971,122 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | HSA | 0 |
553 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cc1nc(CN)ccc1C(C)O.Cl.Cl | C#CCOc1ccc(CNc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N[C@@H](CC#C)CC(=O)N[Dy])n2)cc1 | HSA | 0 |
31,577,650 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ncccc1F | Nc1cc(F)cc(F)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ncccc3F)n2)cn1 | HSA | 0 |
44,842,210 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cn1nnc(N)n1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3nnn(C)n3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | HSA | 0 |
171,389,042 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCC1C=CCC1 | Cc1cc(C#N)cnc1Nc1nc(NCC2C=CCC2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | sEH | 0 |
216,834,151 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cccnc2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
232,819,584 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])C1CCCN1c1nc(NCCC(O)C2CCCC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | BRD4 | 0 |
55,808,001 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc(CN)c2ccccc2n1 | NCCC(=O)NCc1ccncc1 | COc1cc(CNc2nc(NCCC(=O)NCc3ccncc3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c2ccccc2n1 | BRD4 | 0 |
242,955,432 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | NCC1(CO)CC2C=CC1C2 | C=C(C)COCCNc1nc(NCC2(CO)CC3C=CC2C3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
290,577,685 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCc2nccc(C3CC3)n2)nc(NCCN2CC3CCC2C3)n1 | HSA | 0 |
155,250,161 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC(F)(F)C2CC2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
112,635,542 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cnc(C)cn3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)sc1C | sEH | 0 |
107,749,735 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2cccc3[nH]ccc23)n1 | HSA | 0 |
115,573,812 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCN(CCCNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
69,560,856 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 0 |
232,480,549 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2nc(Cl)ncc2C)nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 0 |
11,147,079 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc2c(cc1CN)OCO2 | Cl.NCC1CC12CCOCC2 | COc1cc2c(cc1CNc1nc(NCC3CC34CCOCC4)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n1)OCO2 | BRD4 | 0 |
142,101,713 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C1CN(CCCNc2nc(NCc3ccc4scnc4c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)CCN1 | sEH | 0 |
259,145,121 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
211,780,864 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCCCNC(=O)C1CCC1 | Cc1cnc(CCNc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)s1 | HSA | 0 |
46,687,765 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1ccc(-c2cnco2)cc1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | HSA | 0 |
150,728,136 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
290,507,480 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cnc1Br | sEH | 0 |
65,655,192 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccccc1OCCCCN | NCC1CCC(F)(F)CC1 | COc1ccccc1OCCCCNc1nc(NCC2CCC(F)(F)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
175,282,404 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)nc1Cl | BRD4 | 0 |
257,675,606 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)s1 | sEH | 0 |
66,711,649 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(N)ccn1 | Nc1ccncc1Cl | COc1cc(Nc2nc(Nc3ccncc3Cl)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
146,916,926 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
204,019,103 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | NCC1(CO)CCOC1 | COc1ccccc1OCCCCNc1nc(NCC2(CO)CCOC2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | sEH | 0 |
284,007,042 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2(OCCO)CCC2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)S(C)=O | BRD4 | 0 |
65,271,170 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCCNC(=O)c1cccnc1 | N#Cc1ccc(C[C@@H](Nc2nc(NCCNC(=O)c3cccnc3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)C(=O)N[Dy])cc1 | sEH | 0 |
34,263,471 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)c1 | BRD4 | 0 |
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