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 |
|---|---|---|---|---|---|---|
131,692,699 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc4c(c3)CNCC4)n2)C1 | HSA | 1 |
21,206,399 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | CCCCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2nc(CC(=O)OC)c(C)s2)n1)C(=O)N[Dy] | sEH | 1 |
110,414,617 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(O)cc3C)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)o1 | HSA | 1 |
43,511,707 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cncc(F)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | HSA | 1 |
82,275,110 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC[C@@H](O)C3)nc(NCC3CCC4(CCC4)CO3)n2)CC1 | sEH | 1 |
200,961,098 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(C)o1 | sEH | 1 |
254,957,055 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Cl.NCc1cc(=O)[nH]c2ccccc12 | CC(=O)SCCNc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
212,353,720 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
29,529,223 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cncc(F)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | HSA | 1 |
284,861,704 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccsc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccsc2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
82,331,012 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3(C4CC4)CCCO3)n2)CC1 | sEH | 1 |
219,180,386 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
82,500,551 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3ccc(F)c(Cl)c3)n2)CC1 | sEH | 1 |
268,266,621 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(C)c1OC | BRD4 | 1 |
127,138,763 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCCC3CSC3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
270,482,858 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCC1CCCn2ccnc21 | COc1cncc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | sEH | 1 |
1,600,643 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | C#CC[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | sEH | 1 |
13,392,885 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSC1(CN)CCOCC1.Cl | Nc1ccc2c(c1)CNC2=O | CSC1(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
83,460,308 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
193,717,605 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
82,766,876 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1ncco1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(F)cn3)nc(Nc3ncco3)n2)CC1 | sEH | 1 |
83,149,274 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2C)n1 | sEH | 1 |
168,286,132 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc4ccccc4o3)n2)c1 | HSA | 1 |
126,131,394 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(Br)ccn3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
206,009,823 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cn1c(=O)cc(N)[nH]c1=O | CCN(CCCNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1)S(C)(=O)=O | BRD4 | 1 |
82,553,993 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1nc(F)cc(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(F)cc(F)n3)nc(Nc3cc(Br)ccc3CO)n2)CC1 | sEH | 1 |
41,216,620 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NCc1nnc2ncccn12 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(F)c(Cl)c2F)n1 | HSA | 1 |
28,942,843 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | NCc1ccsc1Br | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCc2ccsc2Br)n1 | HSA | 1 |
81,721,820 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | NCc1nc2ccccc2s1 | C=CCNC(=O)CNc1nc(NCc2nc3ccccc3s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
51,109,528 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1n[nH]c2c(F)c(F)ccc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cccc3cnccc23)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 1 |
81,727,670 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cc1ccccc1-c1csc(N)n1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccccc4C)cs3)n2)n1 | sEH | 1 |
83,843,081 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | NCC1(CO)CC=CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(CO)CC=CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
19,827,630 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(OC)CC(CN)C1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(C)C(Nc1nc(NCC2CC(OC)(OC)C2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
272,634,762 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1nc2ccc(Cl)cc2o1 | COc1ccc(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1OC | BRD4 | 1 |
222,180,380 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
83,037,122 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cc(OC)ncc3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
261,256,899 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(C[C@@H](Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)c1cccs1)N[Dy] | BRD4 | 1 |
83,736,404 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | sEH | 1 |
218,971,197 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])c1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ncccc3F)n2)ccn1 | BRD4 | 1 |
16,774,734 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | Cl.Cn1cc(N)ccc1=O | Cc1nc(Cl)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
168,612,242 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3cncc(F)c3)n2)c1 | sEH | 1 |
169,744,464 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
20,106,127 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccon1 | CCC(C)C(Nc1nc(NCc2ccon2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
71,980,700 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CSSCCN.Cl | CSSCCNc1nc(NCCCCC2(C)OCCO2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
692,030 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.Cl.NCc1cncc(F)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(Nc2nccn2C)n1 | sEH | 1 |
255,811,983 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(C[C@@H](Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
67,255,992 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1c(F)cccc1N1CCCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
164,294,988 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cc(C(=O)N[Dy])ccc4Br)nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)on2)c1 | BRD4 | 1 |
150,068,211 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(F)c1 | BRD4 | 1 |
280,476,043 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
21,021,314 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | Nc1ncnc2[nH]ncc12 | CCCCC(Nc1nc(NCCSSC)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | sEH | 1 |
103,967,770 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
95,886,056 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | C=CCSCCNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
18,559,059 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)C(=O)N1CCCC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC(C)(C)C(=O)N4CCCC4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)n2n1 | BRD4 | 1 |
263,031,688 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nccnc1Br | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2nccnc2Br)n1)N[Dy] | HSA | 1 |
82,047,566 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2sc(C)cc2C#N)n1 | sEH | 1 |
163,349,776 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | NCCc1nccc(C2CC2)n1 | O=C(O)c1cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cnc(Cl)cn3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
271,445,838 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cnc(CN)s1 | CNC(=O)c1ccc(Nc2nc(NCc3ncc(C)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1F | BRD4 | 1 |
260,167,578 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1(CN)CCOC1.Cl | COC1(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)CCOC1 | BRD4 | 1 |
82,660,373 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Nc1ccc(Br)c(F)n1 | O=C1Cc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(Br)c(F)n4)n3)ccc2N1 | sEH | 1 |
124,818,071 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | sEH | 1 |
65,993,834 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccnc(-c2ccccc2)c1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccnc(-c4ccccc4)c3)n2)cc1 | sEH | 1 |
209,049,495 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cccc(C(=O)N2CCCC2)c1 | O=C1NCc2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,713,638 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)c2)n1 | sEH | 1 |
274,602,356 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccc(Cl)c(F)c1 | CC(CNc1nc(Nc2ccc(Cl)c(F)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
17,794,185 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1F | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(F)c(C)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
105,417,670 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | HSA | 1 |
180,059,497 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1nc(Br)ccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
81,902,483 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1ncc(Cl)nc1Cl | COC(=O)c1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)nc3Cl)n2)c1 | sEH | 1 |
83,516,141 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NC/C=C/Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C)s1 | sEH | 1 |
123,371,511 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1noc2ccc(F)cc12 | COc1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
103,586,751 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCC#CCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 1 |
248,316,791 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 1 |
24,621,559 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1cnc2n1CCOC2 | CS(=O)(=O)c1ccc(N)cc1 | CCc1cccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(S(C)(=O)=O)cc3)n2)c1C(=O)N[Dy] | HSA | 1 |
77,382,594 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc1 | BRD4 | 1 |
81,904,154 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | NCCC1CCOC1 | COC(=O)c1cscc1Nc1nc(NCCC2CCOC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
258,478,134 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc(OC)c(N)c1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(OC)c(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1 | BRD4 | 1 |
164,014,425 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)CC1=O | BRD4 | 1 |
17,942,070 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)CC(Nc1nc(NCc2cnsc2)nc(NCc2cccc(C(=O)N3CCCC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
187,744,731 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(F)cc2C)n1)Oc1ccccc1C | BRD4 | 1 |
246,004,812 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1nc2ccccc2s1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
86,592,726 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1CN1CCOCC1 | BRD4 | 1 |
55,499,150 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nccc(=O)[nH]1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2cncc(F)c2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 1 |
60,798,048 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(C)c3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
248,184,546 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(Br)ccn1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cc(Br)ccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
81,762,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1cccc(N2CCOCC2)c1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(N3CCOCC3)c2)n1)OC(C)(C)C | sEH | 1 |
190,716,917 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | N#Cc1cc(N)ccc1F | CC(CNc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
152,336,957 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
81,899,141 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | sEH | 1 |
13,338,885 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | CC(F)(F)CN.Cl | COc1ccc(Nc2nc(NCC(C)(F)F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,817,590 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cnc(Cl)s3)nc(Nc3cncc(Cl)n3)n2)CC1 | sEH | 1 |
82,135,046 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)cn1 | sEH | 1 |
83,452,340 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2cnoc2C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
4,267,564 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
82,764,890 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cn2)n1 | sEH | 1 |
18,578,908 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(N)(=O)=O.Cl | CSSCCN.Cl | CSSCCNc1nc(NCC(C)S(N)(=O)=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
72,403,661 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1nc2ccccc2s1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2nc3ccccc3s2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
256,788,765 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1CSC1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
143,372,314 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)ncn1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Cl)ncn2)n1 | HSA | 1 |
195,728,089 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])nc4)nc(Nc4ccc(C#N)c(C(F)(F)F)c4)n3)ccc2[nH]1 | HSA | 1 |
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