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 |
|---|---|---|---|---|---|---|
266,344,619 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1noc2ccc(F)cc12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2nc3cnccc3s2)nc(NCc2noc3ccc(F)cc23)n1)N[Dy] | sEH | 0 |
171,273,323 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NCc1cc(F)cc(F)c1 | COCc1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
173,689,273 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
277,422,699 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | NCc1sncc1Br | N#CC1=C(Nc2nc(NCc3sncc3Br)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
159,509,966 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cl.NCc1cscc1C(F)(F)F | Cc1nncn1CCCNc1nc(NCc2cscc2C(F)(F)F)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
262,207,565 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(C[C@@H]1CCCN1c1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2(N3CCOCC3)CC2)n1)N[Dy] | sEH | 0 |
131,753,189 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4cnc(Cl)cn4)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)(C1)OC2 | sEH | 0 |
251,112,573 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCCOc1cccnc1 | N#CC1(NC(=O)CNc2nc(NCCOc3cccnc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)CC1 | BRD4 | 0 |
19,736,812 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(CN)Oc1ccc(Cl)cc1 | CCC(C)C(Nc1nc(NCC2CN(S(=O)(=O)CC)C2)nc(NCC(C)Oc2ccc(Cl)cc2)n1)C(=O)N[Dy] | HSA | 0 |
31,445,812 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc([N+](=O)[O-])c(F)c1 | CS(=O)(=O)Nc1cccc(N)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)cn1 | HSA | 0 |
1,317,976 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccc(N)cc1 | NCC1(Cc2ccccc2)CC1 | C#CC[C@@H](Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2ccc(COC)cc2)n1)C(=O)N[Dy] | HSA | 0 |
91,703,998 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | C=CCOCCCN | C=CCOCCCNc1nc(Nc2cscc2C(=O)OC)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
158,384,113 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
13,416,106 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)cnc1N | Nc1ccnc(Cl)n1 | Cc1cc(C#N)cnc1Nc1nc(Nc2ccnc(Cl)n2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
72,603,693 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | NCc1sncc1Br | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2sncc2Br)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
61,163,461 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | NCCN1CC[C@@H](O)C1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCC(=O)N2CCN(C)CC2)n1 | HSA | 0 |
108,019,410 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1cc(F)cc(F)c1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cc(F)cc(F)c4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
236,374,641 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
175,404,359 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | N#CC1=C(N)CCC1 | C#CCOc1ccc(CNc2nc(NC3=C(C#N)CCC3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
32,815,808 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCSCCN.Cl | Cl.NCCc1cc(Br)c(Br)s1 | CCSCCNc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
85,367,450 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCc1ccon1 | Cc1ccc(Nc2nc(NCc3ccon3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)cc1Br | sEH | 0 |
257,164,027 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(CCN)S(C)=O | NCc1cccnc1OC(F)F | CC(CCNc1nc(NCc2cccnc2OC(F)F)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1)S(C)=O | HSA | 0 |
286,758,865 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cn1cc(N)cn1 | COCc1ccc(Nc2nc(Nc3cnn(C)c3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1 | HSA | 0 |
263,384,164 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCc3cccnc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | HSA | 0 |
4,010,265 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | COC(=O)c1ccc(N)cc1O | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(O)CCCC2)nc(Nc2ccc(C(=O)OC)c(O)c2)n1 | BRD4 | 0 |
18,850,189 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | N#Cc1cccc(N)n1 | Cc1c(Br)cncc1CNc1nc(Nc2cccc(C#N)n2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 0 |
10,972,968 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC12CCC(CN)(C1)OC2.Cl | Cc1ccc([N+](=O)[O-])c(N)n1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3nc(C)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
55,719,798 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)n2)cc1 | BRD4 | 0 |
99,316,821 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CC(C)(CN)C(=O)N1CCCC1 | COC(=O)c1cc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
279,077,893 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Cl.NCc1cnc(Cl)s1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3cnc(Cl)s3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
239,250,511 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1cocn1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3cocn3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)CC1=O | HSA | 0 |
289,216,844 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cn3cc(Br)ccc3n2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 0 |
160,979,907 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CSSCCN.Cl | CSSCCNc1nc(NCc2cccs2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
197,338,185 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | NCc1ccon1 | CN(C)c1ncccc1CNc1nc(NCc2ccon2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
14,141,907 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1C=O | Nc1ccc2nccn2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc3nccn3c2)nc(Nc2ncccc2C=O)n1)C(=O)N[Dy] | BRD4 | 0 |
216,913,300 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CCOC(=O)c1cnc(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)cn1 | HSA | 0 |
240,743,503 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CS(=O)CCCCN | CS(=O)CCCCNc1nc(NCC(=O)N[Dy])nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
246,846,124 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCCc3ccno3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | HSA | 0 |
270,967,859 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cl.NCc1ccsc1C(F)(F)F | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCc2ccsc2C(F)(F)F)n1)N[Dy] | sEH | 0 |
91,958,756 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Nc1ccc2nccn2c1 | Cc1nncn1CCCNc1nc(Nc2ccc3nccn3c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
249,338,292 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
212,948,786 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2ccc3ccccc3n2)nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)n1 | sEH | 0 |
127,230,128 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2cc(Cl)nnc2Cl)n1 | sEH | 0 |
63,468,994 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cccc(F)c1CN | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3c(F)cccc3OC)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n1 | HSA | 0 |
260,941,856 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Nc1cc(O)ccn1 | NC(=O)CC1COC(CNc2nc(Nc3cc(O)ccn3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)C1 | sEH | 0 |
102,617,724 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | COC(CNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)CC(N)=O | BRD4 | 0 |
221,344,093 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Nc1cnccn1 | COC(=O)c1cc(Nc2nc(Nc3cnccn3)nc(Nc3cnccc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
231,129,968 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1ncc[nH]c1=O | CN1CCO[C@@H](CNc2nc(Nc3ncc(C(=O)N[Dy])s3)nc(Nc3ncc[nH]c3=O)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
21,584,258 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-n2cccc2)cc1 | Nc1cn[nH]c1 | CCCCC(Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2cn[nH]c2)n1)C(=O)N[Dy] | sEH | 0 |
210,219,015 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1cccc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3ncnc4[nH]cnc34)n2)c1 | BRD4 | 0 |
294,629,264 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCNC(=O)C1 | NCC1(Cc2ccccc2)CC1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCC2CCNC(=O)C2)nc(NCC2(Cc3ccccc3)CC2)n1)C(=O)N[Dy] | sEH | 0 |
22,473,339 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cn1cc(C2(CN)CCCO2)cn1 | NCc1ccc(Oc2cccnc2)c(F)c1 | CCOc1cc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCC3(c4cnn(C)c4)CCCO3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
172,600,127 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
13,521,908 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nncn1CCCN.Cl | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1nncn1CCCNc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
263,802,496 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCCN2CCN(C)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | HSA | 0 |
223,516,780 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(O)cc(C(=O)OC)c2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
107,979,458 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Nc1ccc2nsnc2c1 | CCOc1ccnc(Nc2nc(Nc3ccc4nsnc4c3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 0 |
59,816,192 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | sEH | 0 |
27,468,729 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1c(F)ccc(F)c1CN.Cl | Cn1nnc(N)n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(Nc3nnn(C)n3)n2)c1 | BRD4 | 0 |
41,946,911 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(F)(F)C1CC1 | Nc1cc(Cl)nnc1Cl | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3cc(Cl)nnc3Cl)n2)c1 | sEH | 0 |
196,467,616 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CC1CC(CN)C(C)O1 | Cc1cc(Nc2nc(NCC3CC(C)OC3C)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
239,114,978 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(CC1(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCc3nnc(C4CCOC4)[nH]3)n2)CCCCC1)N[Dy] | sEH | 0 |
157,176,975 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cnc(N2CCOCC2)c(F)c1 | COc1cncc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
164,585,288 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCN2CCC(C)(F)C2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | sEH | 0 |
265,678,003 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c(Cl)c1 | HSA | 0 |
290,675,219 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2cc(F)ccn2)nc(Nc2cc[nH]c(=O)n2)n1 | sEH | 0 |
9,561,763 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Br)ccc1CO | Nc1ccc2cnccc2c1 | C=CC[C@@H](Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc(Br)ccc2CO)n1)C(=O)N[Dy] | HSA | 0 |
130,361,361 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Nc1nc2ccc(Cl)cc2s1 | N#Cc1cncnc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
259,396,470 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CCOC(=O)c1cccnc1N | Nc1n[nH]c2ncccc12 | CCOC(=O)c1cccnc1Nc1nc(Nc2n[nH]c3ncccc23)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 0 |
52,171,190 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)oc1ccccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1cc(C)c(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
252,643,445 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1C | sEH | 0 |
233,919,329 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCCCN1CCCC1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCCCCN4CCCC4)nc(N4CCC(C(=O)N[Dy])C4)n3)ccc21 | sEH | 0 |
140,889,215 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | NCc1sncc1Br | Cc1cc(CNc2nc(NCc3sncc3Br)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
21,949,732 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCOc1cc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
60,419,299 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1ccc2ccccc2n1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)s1 | HSA | 0 |
97,092,579 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Br.Br.NCC1CCCN1c1cccnn1 | CCn1cc2cc(Nc3nc(NCC4CCCN4c4cccnn4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
181,672,558 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
113,165,403 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1cc(F)cc(F)c1 | O=C1CCc2cc(Nc3nc(Nc4cc(F)cc(F)c4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | BRD4 | 0 |
50,826,834 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | CC(CN)Sc1ccccc1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC(C)Sc2ccccc2)nc(Nc2cccc(C#N)n2)n1 | BRD4 | 0 |
137,566,111 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | COc1nc(Br)ccc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 0 |
213,599,957 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cn1nnc(N)n1 | CC(CNc1nc(Nc2nnn(C)n2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
223,854,103 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1sc(Nc2nc(NCc3cnsc3)nc(Nc3ccnc(-c4ccccc4)c3)n2)nc1C(F)(F)F | HSA | 0 |
50,165,917 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Nc1ccc2cc(Br)ccc2c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2ccc3cc(Br)ccc3c2)n1 | HSA | 0 |
238,478,104 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc2ncoc2c1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC4(CC(=O)N[Dy])CCCCC4)nc(Nc4ccc5ncoc5c4)n3)ccc21 | HSA | 0 |
207,074,123 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)sc2c1 | sEH | 0 |
108,043,571 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cnc(C(=O)OC)cn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 0 |
49,800,569 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCCN3CC4CCC3C4)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
146,813,374 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Br.NCc1cccc(Br)n1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2cccc(Br)n2)nc(NCc2cccnc2OC(F)F)n1 | HSA | 0 |
185,735,811 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)sc1Br | BRD4 | 0 |
22,022,222 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1c(F)ccc(F)c1CN.Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CCOc1cc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
61,381,717 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cn1nccc1CN | Cc1cc(Nc2nc(NCc3ccnn3C)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n(-c2ccccc2)n1 | HSA | 0 |
189,149,153 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NCc3ncon3)n2)c(C(F)(F)F)c1 | sEH | 0 |
274,710,706 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)COCCN.Cl | Cl.NCCC1CC2(CCC2)CO1 | CNC(=O)COCCNc1nc(NCCC2CC3(CCC3)CO2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 0 |
59,228,737 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nc(C)ccc4O)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
183,211,759 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1[nH][nH]c(=O)c1CCN | COC(=O)c1cc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)ccc1F | HSA | 0 |
151,292,705 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
55,433,646 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCc1cn[nH]c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 0 |
79,373,407 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)ncn1 | HSA | 0 |
52,051,302 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Br)ccc1CO | N#Cc1nc[nH]c1N | Cc1cc(C)c(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3[nH]cnc3C#N)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
57,223,850 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CCCOC1 | Cc1nncn1CCCN.Cl | Cc1ccc(C[C@H](Nc2nc(NCCCn3cnnc3C)nc(NCC3CCCOC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
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