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 |
|---|---|---|---|---|---|---|
9,032,148 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)CC(O)CN.Cl | Nc1ncco1 | C=CC[C@@H](Nc1nc(NCC(O)CS(C)=O)nc(Nc2ncco2)n1)C(=O)N[Dy] | BRD4 | 0 |
282,978,594 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3cc(F)cc(F)c3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)O1 | BRD4 | 0 |
201,566,458 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1cc(F)cc(F)c1 | C=C1CCC(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
270,621,602 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Nc1ncc[nH]c1=O | Cc1nc(Cl)ccc1Nc1nc(Nc2ncc[nH]c2=O)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
49,394,332 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1nc2ccccc2o1 | Cc1cc(Nc2nc(Nc3nc4ccccc4o3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
109,787,743 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2cc(Br)ccc2CO)n1 | HSA | 0 |
272,795,235 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | NCCC1CCOC1 | Cc1cnc(Nc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | BRD4 | 0 |
179,425,485 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
189,176,719 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
145,442,928 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCC1CSCCN1Cc1ccccc1 | NC(=O)C(F)(F)CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
82,820,559 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | CC(=O)c1cccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | BRD4 | 0 |
159,055,168 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3nnc(S)s3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)nc1Cl | HSA | 0 |
197,751,826 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c1 | HSA | 0 |
243,413,187 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1cc(Br)ccn1 | NC(=O)N1CCC(CNc2nc(Nc3cc(Br)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)C1 | BRD4 | 0 |
114,336,826 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3nc(C4CC4)cs3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | HSA | 0 |
108,061,190 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.NCC1CCCC2(CCC2)C1O | COC(CNc1nc(NCC2CCCC3(CCC3)C2O)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
139,296,877 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)nn1C | HSA | 0 |
72,109,064 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1scnc1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
128,016,583 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCC2(F)CCOC2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
203,548,201 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
129,626,947 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(Nc3ncccc3F)n2)C1 | HSA | 0 |
161,673,037 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cn1cc(-c2ccccc2CN)cn1 | Cc1nc(Cl)ccc1Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
276,758 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccc2cn[nH]c2c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2cc(OC)ccc2O)n1 | sEH | 0 |
109,051,501 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | COC(=O)c1cc(N)cc(F)c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2cc(F)cc(C(=O)OC)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 0 |
32,559,740 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1ccc2cc(Br)ccc2c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
24,795,563 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1cccnc1OC(F)F | COC(=O)c1c[nH]nc1N | CCc1cccc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3n[nH]cc3C(=O)OC)n2)c1C(=O)N[Dy] | sEH | 0 |
283,713,299 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.NCc1nnc2ncccn12 | Cc1sc(C)c(CNc2nc(NCc3nnc4ncccn34)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c1Br | sEH | 0 |
158,010,269 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
179,114,947 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 0 |
166,305,126 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)CC1 | BRD4 | 0 |
27,074,303 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cc1 | Nc1ccc(Br)c(F)n1 | COC(=O)CC(Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccc(Br)c(F)n2)n1)C(=O)N[Dy] | sEH | 0 |
2,192,420 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C1CCC(CN)CC1.Cl | Nc1cc(Cl)nc(Cl)n1 | C#CC[C@@](C)(Nc1nc(NCC2CCC(=C)CC2)nc(Nc2cc(Cl)nc(Cl)n2)n1)C(=O)N[Dy] | sEH | 0 |
187,244,139 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4ccc([N+](=O)[O-])c(F)c4)nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
131,189,807 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NC(=N)CCCN)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
150,109,531 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(Nc3cc(Cl)ccc3F)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c(=O)[nH]c1=O | HSA | 0 |
4,563,544 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(C)(CN)C1CC1 | CC1CN(c2cc(CN)ccn2)CCO1 | C#CC[C@H](Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(NCC(C)(OC)C2CC2)n1)C(=O)N[Dy] | HSA | 0 |
237,436,007 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cnc(Cl)cn1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2cnc(Cl)cn2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)Cn1cccn1 | sEH | 0 |
192,395,000 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4ccc(-c5c[nH]c(=O)[nH]c5=O)cc4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)sc2c1 | sEH | 0 |
40,330,038 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1ccc2c(c1)CNC2=O | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cccc(NC(C)=O)n2)n1 | BRD4 | 0 |
258,154,241 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1nc(Cl)cc(Cl)n1 | NCc1cnc(-c2ccccc2)s1 | O=C(C[C@@H](Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2nc(Cl)cc(Cl)n2)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 0 |
31,383,078 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(-c2ccccc2)cn1 | Cc1cnc(Cl)nc1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(Nc3nc(Cl)ncc3C)n2)cn1 | BRD4 | 0 |
223,421,149 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC1(F)CCN(CCNc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)C1 | HSA | 0 |
225,253,711 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2ccccn2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 0 |
21,216,593 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | Nc1ccc2c(c1)CC(=O)N2 | CCCCC(Nc1nc(NCc2ncc[nH]2)nc(Nc2ccc3c(c2)CC(=O)N3)n1)C(=O)N[Dy] | sEH | 0 |
128,106,029 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cc(F)c(Cl)cc4F)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
290,513,058 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1nc(Cl)c(C=O)c(Cl)n1 | N#Cc1ccc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
211,180,144 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3cnc(Cl)s3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1C(=O)O | HSA | 0 |
132,367,002 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | CC(CCN)S(C)=O | CC(CCNc1nc(NCC(F)(F)C(F)(F)F)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)=O | BRD4 | 0 |
266,877,968 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Nc1nc(Br)cn2ccnc12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])nc(Nc2nc(Br)cn3ccnc23)n1)N[Dy] | sEH | 0 |
241,992,491 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CCSCCN.Cl | Cl.NCC(=O)NC1CCC1 | CCSCCNc1nc(NCC(=O)NC2CCC2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | sEH | 0 |
249,124,988 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCC(O)COc2ccccc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
292,746,212 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCC2CSC2)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | sEH | 0 |
259,511,538 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COCC1(CN)CCCCC1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC3(COC)CCCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | BRD4 | 0 |
283,307,267 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | NCCc1ccncc1F | CC(C)CC(C)(CNc1nc(NCCc2ccncc2F)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
171,950,438 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cccnc1Cl | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
288,670,133 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
54,744,862 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cc1cc(CN)c(C)s1 | COc1ccc(Nc2nc(NCc3cc(C)sc3C)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cn1 | HSA | 0 |
165,312,603 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCc3cc(=O)c(O)co3)n2)c1 | BRD4 | 0 |
178,911,950 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | NCC1(CO)CCOC1 | COc1cc(Br)ccc1Nc1nc(NCC2(CO)CCOC2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | sEH | 0 |
141,793,371 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc4c(C(=O)N[Dy])cnn4CCO)n3)cc2)ccn1 | BRD4 | 0 |
238,127,419 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)nc2c1CCCC2 | HSA | 0 |
192,082,010 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)ccc1Cl | sEH | 0 |
277,748,273 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCCC1CCOC1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCCC2CCOC2)nc(Nc2cncc(Cl)n2)n1)N[Dy] | sEH | 0 |
156,808,060 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cnc(Br)cn3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c(C)o1 | HSA | 0 |
210,687,674 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3cnccc3C)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c1 | sEH | 0 |
82,497,507 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | BRD4 | 0 |
236,189,284 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCC2CCC3(CCC3)CO2)nc(Nc2cc(Cl)ncn2)n1 | HSA | 0 |
292,610,274 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCn2cnc3sccc3c2=O)nc(NCC(c2cccs2)N2CCOCC2)n1 | BRD4 | 0 |
177,970,447 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])n2)cc1Cl | HSA | 0 |
270,006,799 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cl.NCC(=O)NC1CCC1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | HSA | 0 |
261,672,783 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cl.NCCOC1CCS(=O)(=O)C1 | COC(C)(CCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1)OC | BRD4 | 0 |
108,057,192 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC(C)(OC)C3CC3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 0 |
120,237,826 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | Cl.NCC1Cc2ccccc2NC1=O | Cc1cccc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1Cl | HSA | 0 |
208,585,866 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
31,041,873 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.N#Cc1ccc(CN)nc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C#N)cn3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)cn1 | BRD4 | 0 |
154,902,662 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CC(=O)c1ccc(N)c(F)c1 | COC(=O)c1scnc1Nc1nc(Nc2ccc(C(C)=O)cc2F)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
231,527,293 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)nc1C(C)C | HSA | 0 |
48,775,236 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1c2c(cc3c1CCC3)CCC2 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | BRD4 | 0 |
125,085,966 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
31,234,487 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCC1(C2CC2)CCCO1 | NCc1cn2cc(Cl)ccc2n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(NCC3(C4CC4)CCCO3)n2)cn1 | sEH | 0 |
30,256,739 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cl.NCc1ncon1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ncon2)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 0 |
216,492,509 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
38,744,747 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | sEH | 0 |
290,230,773 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cc(C)cnc3O)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
268,888,838 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1C | sEH | 0 |
79,486,294 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c(Cl)n1 | HSA | 0 |
217,721,251 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1ncccc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ccc(F)cc2F)n1 | HSA | 0 |
102,885,719 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(NCCNc1nc(Nc2ccsc2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)c1cnccn1 | sEH | 0 |
205,779,804 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
798,963 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCC[C@@H]1COC[C@H]1O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2c(F)cccc2N2CCCC2)n1 | BRD4 | 0 |
170,988,871 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)nn1 | HSA | 0 |
96,866,768 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
273,374,744 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccnc(Cl)n2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
64,905,253 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccc(C[C@@H](Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCC34CC5CC(CC(C5)C3)C4)n2)C(=O)N[Dy])cc1 | HSA | 0 |
25,584,623 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cn1c(CN)n[nH]c1=O | Nc1ncnc2[nH]ncc12 | CN(c1nc(NCc2n[nH]c(=O)n2C)nc(Nc2ncnc3[nH]ncc23)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 0 |
42,135,642 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1(Cc2ccccc2)CC1 | NCc1nc(-c2ccsc2)no1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3(Cc4ccccc4)CC3)n2)c1 | BRD4 | 0 |
19,309,957 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CN1CCN(Cc2ccccc2N)CC1 | CC(OC(C)(C)C)C(Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2ccccc2CN2CCN(C)CC2)n1)C(=O)N[Dy] | HSA | 0 |
168,927,828 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CN(C)C1(CN)CCSC1 | CC(CNc1nc(NCC2(N(C)C)CCSC2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
74,701,801 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1nc2ccccc2o1 | O=C(NCCNc1nc(Nc2nc3ccccc3o2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)c1ccno1 | HSA | 0 |
216,628,167 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | BRD4 | 0 |
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