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 |
|---|---|---|---|---|---|---|
57,587,228 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(O)cn1 | Nc1cc(F)c(F)c(F)c1 | Cc1ccc(C[C@H](Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3ccc(O)cn3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
217,947,975 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | CN(C)c1cccnc1CN | CC(CNc1nc(NCc2ncccc2N(C)C)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)N1CCC1 | BRD4 | 0 |
29,383,804 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
164,778,153 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1ccc([N+](=O)[O-])c(F)c1 | COc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
104,094,344 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(NCCCNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)C1CCC1 | sEH | 0 |
11,558,036 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | Cn1nnc(N)n1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3nnn(C)n3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
131,436,238 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c(Cl)c1 | HSA | 0 |
3,485,987 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cl.NCc1cc(F)c(Cl)cc1F | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC2(OC)CCOC2)n1 | sEH | 0 |
200,836,466 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | NCC1CCCn2ccnc21 | Cc1cc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)n(C(C)C)n1 | sEH | 0 |
70,645,982 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(F)nc1 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(Nc3ccc(F)nc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)CCC1 | sEH | 0 |
100,964,077 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1cccnc1Cl | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2(CO)CCOC2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
26,731,544 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Nc1cc(Cl)nc(Cl)n1 | COC(=O)CC(Nc1nc(NCCC2CC2)nc(Nc2cc(Cl)nc(Cl)n2)n1)C(=O)N[Dy] | sEH | 0 |
125,843,914 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
141,179,500 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)c(Cl)n1 | HSA | 0 |
56,735,910 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1CCCC(CN)O1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCC3CCCC(C)O3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
266,465,835 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
129,907,197 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(OC)c(Cl)c3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 0 |
267,152,072 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCCOc1cccnc1 | COc1c(F)ccc(F)c1CNc1nc(NCCOc2cccnc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
240,131,252 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.NCc1cccc2cc[nH]c12 | Cc1sc(C)c(CNc2nc(NCC(=O)N[Dy])nc(NCc3cccc4cc[nH]c34)n2)c1Br | sEH | 0 |
182,561,294 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCOCC(F)F)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | sEH | 0 |
17,138,055 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CC(C)(C)OCC(Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCc2c(F)cccc2N2CCCC2)n1)C(=O)N[Dy] | BRD4 | 0 |
235,798,071 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC=Cc3cccnc3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
52,697,808 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | Cl.NCc1ccsc1C(F)(F)F | Cc1cccc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
294,497,483 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1cn[nH]c1 | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cn[nH]c4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | sEH | 0 |
253,712,457 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1ncc(Cl)nc1Cl | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ncc(Cl)nc2Cl)n1)N[Dy] | BRD4 | 0 |
274,058,463 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCCC[C@@H]4NC(=O)NC4=O)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)ccc21 | BRD4 | 0 |
283,319,677 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCCCC(F)(F)C1 | CC(CNc1nc(NCC2CCCCC(F)(F)C2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
172,122,680 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2nccnc2Br)n1 | sEH | 0 |
263,965,157 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1cccc(OCc2ccccc2)c1 | CS(=O)CC(O)CNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
251,216,559 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)nc1C | BRD4 | 0 |
87,045,842 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(Nc4cccc(OC(F)F)c4)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)ccc21 | sEH | 0 |
205,386,713 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCC2CC23CCOCC3)n1 | sEH | 0 |
124,333,615 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NC[C@@H]1CCCO1 | CN(C)c1nc(Cl)c(CNc2nc(NC[C@@H]3CCCO3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)s1 | HSA | 0 |
7,294,744 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CN2CCN1CC2 | NCc1nc2c(s1)CCCCC2 | C=CCC(Nc1nc(NCc2nc3c(s2)CCCCC3)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 0 |
140,124,505 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCc4noc(C5CCOCC5)n4)nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
244,991,936 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccc5c(c4)CCC5=O)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)c2)CC1 | sEH | 0 |
40,310,667 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCc1cccs1 | C#CCOc1cccc(CNc2nc(NCc3cccs3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | BRD4 | 0 |
51,231,397 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C#N)c1ccc(N)cc1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
14,190,979 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ccc2nsnc2c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4nsnc4c3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)c1 | HSA | 0 |
284,907,009 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2nc3cc(F)ccc3o2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | BRD4 | 0 |
233,449,797 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ncccc1N | Cl.NCCc1ccno1 | COc1ncccc1Nc1nc(NCCc2ccno2)nc(N2CCC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
197,867,115 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCC1CSC1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CSC3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)ccc1Cl | BRD4 | 0 |
161,086,823 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)nc(Nc4cc(Br)ccc4C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
69,981,095 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc2c(cc1CN)OCO2 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | COc1cc2c(cc1CNc1nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n1)OCO2 | sEH | 0 |
263,655,434 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COC(CN)C1CCOC1 | C=C(C)COCCNc1nc(NCC(OC)C2CCOC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
147,958,575 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 0 |
283,386,596 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CC(C)(C)c1ocnc1CN.Cl | CCOc1cc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)ccn1 | sEH | 0 |
108,740,725 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2ccc3ncccc3c2)n1 | HSA | 0 |
57,412,105 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1nc(Br)cn2ccnc12 | Cc1ccc(C[C@H](Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3nc(Br)cn4ccnc34)n2)C(=O)N[Dy])cc1 | HSA | 0 |
239,836,614 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCC(=O)N[Dy])nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
176,870,473 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | Nc1nc[nH]n1 | Cc1cc(Nc2nc(Nc3nc[nH]n3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
288,912,931 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1scnc1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
227,220,770 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCCCCN1CCCC1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCCCN4CCCC4)nc(NCCNC(=O)c4ccc(Cl)cc4)n3)sc2c1 | sEH | 0 |
98,922,380 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
285,130,381 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCCN2CCC3(C2)OCCO3)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)NC1CCC1 | HSA | 0 |
205,780,593 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1cn2cc(Cl)ccc2n1 | O=C1CCCc2cc(Nc3nc(NCc4cn5cc(Cl)ccc5n4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
99,242,914 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Nc1nc2ccccc2s1 | CCOC(=O)c1cccnc1Nc1nc(Nc2nc3ccccc3s2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
121,615 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1nc2c(s1)CCCC2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCOCC)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 0 |
15,466,707 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC1(CN)CCC1 | Nc1cc(Br)cn2ccnc12 | COC1(CNc2nc(Nc3cc(Br)cn4ccnc34)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
204,372,251 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1ncnc2c1ncn2C1CCCCO1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CC1 | sEH | 0 |
242,759,793 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(Cn2ccnc2)cc1 | CC(CN)S(N)(=O)=O.Cl | CC(CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1)S(N)(=O)=O | BRD4 | 0 |
157,371,818 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2ccsc2)n1 | sEH | 0 |
183,906,471 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3cc(N4CCCC4)ccn3)n2)n1 | BRD4 | 0 |
179,688,019 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2ccsc2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
986,549 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cccc(OC(F)F)c2)n1 | sEH | 0 |
205,486,603 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | HSA | 0 |
96,689,675 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cc[nH]c(=O)n2)n1 | sEH | 0 |
88,596,793 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1cc[nH]c(=O)c1 | Cc1cc(F)ncc1CNc1nc(Nc2cc[nH]c(=O)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 0 |
47,533,251 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | Nc1nc2cc(Br)ccn2n1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cnn(C)c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | BRD4 | 0 |
115,391,056 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1[N+](=O)[O-] | HSA | 0 |
158,380,162 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
212,250,951 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | BRD4 | 0 |
191,669,183 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccnc(Cl)n3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | sEH | 0 |
48,552,652 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCNC(N)=O | COCOCCCN | COCOCCCNc1nc(NCCNC(N)=O)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
128,786,060 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cc1cc(N)cnc1Br | COc1c(F)ccc(F)c1CNc1nc(Nc2cnc(Br)c(C)c2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
144,587,254 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(NCCNC(=O)c2cccnc2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1)OC(C)(C)C | HSA | 0 |
268,871,596 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1nccc2cccnc12 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2nccc3cccnc23)n1)N[Dy] | HSA | 0 |
177,120,453 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1)c1ccccc1F | BRD4 | 0 |
165,835,000 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COC(CN)C1CCCOC1 | COc1cc(Br)ccc1Nc1nc(NCC(OC)C2CCCOC2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | HSA | 0 |
100,822,044 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
245,829,493 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | N#Cc1ccsc1N | N#Cc1cc(F)ccc1Nc1nc(Nc2sccc2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
57,804,015 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)c1c(Cl)cccc1Cl | N#Cc1ccc(N)cc1 | Cc1ccc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3ccc(C#N)cc3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
180,942,201 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | N#Cc1cccc(N)n1 | CCC#CCNc1nc(Nc2cccc(C#N)n2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
143,752,459 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CSSCCN.Cl | CSSCCNc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 0 |
100,838,637 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
237,808,422 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ncccc1N | NCc1noc2c1COCC2 | COc1ncccc1Nc1nc(NCc2noc3c2COCC3)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
71,170,999 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1cc(Cl)nnc1N | Nc1nccs1 | Cc1cc(Cl)nnc1Nc1nc(Nc2nccs2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
189,155,087 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
250,358,597 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)N[Dy] | sEH | 0 |
197,539,682 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cc[nH]c(=O)c1 | Cc1cc(C#N)cnc1Nc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2cc[nH]c(=O)c2)n1 | sEH | 0 |
62,787,292 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cn1ccc2cc(N)ccc21 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)CC1=O | HSA | 0 |
195,653,150 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)NCc1ccccc1 | sEH | 0 |
46,969,468 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cl.Nc1cc(O)ccn1 | CCON(CC)C(=O)CNc1nc(Nc2cc(O)ccn2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 0 |
122,439,843 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CCOC(CN)CN(C)C | CCOC(CNc1nc(Nc2cnc(C)cn2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
113,230,079 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cnc(Cl)cn3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1 | sEH | 0 |
55,267,777 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | HSA | 0 |
79,105,633 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1(Nc2nc(NCC#Cc3cccnc3)nc(NCc3csc(=O)[nH]3)n2)CCCCC1 | HSA | 0 |
205,002,006 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(Nc3ccc(F)c(C(=O)OC)c3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
95,969,391 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.NCc1nnc2ncccn12 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nnc5ncccn45)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
39,744,281 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1nnc2n1CCOCC2 | CC1(CN)CCC2(CC1)OCCO2 | COc1cccc(Nc2nc(NCc3nnc4n3CCOCC4)nc(NCC3(C)CCC4(CC3)OCCO4)n2)c1C(=O)N[Dy] | sEH | 0 |
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