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 |
|---|---|---|---|---|---|---|
235,950,083 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NC1COC1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC2COC2)n1 | sEH | 0 |
228,768,458 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3ncccc3C=O)n2)c(OC2CCOC2)c1 | sEH | 0 |
169,817,321 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
185,146,803 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3cncc(F)c3)n2)cc1Cl | BRD4 | 0 |
290,160,057 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | NCC1CSCCN1Cc1ccccc1 | Cc1cc(Cl)cc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
1,710,453 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOCC(F)F | Cl.NCCCNC(=O)C1CCC1 | C#CC[C@@H](Nc1nc(NCCCNC(=O)C2CCC2)nc(NCCOCC(F)F)n1)C(=O)N[Dy] | BRD4 | 0 |
160,238,244 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1cncnc1 | CC1CN(c2cc(CNc3nc(Nc4cncnc4)nc(Nc4cc(Br)ccc4C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
196,233,378 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Nc1nc2cc(Br)ccn2n1 | CCOc1cc2c(cc1CNc1nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
139,616,202 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1ccc(F)c(Cl)c1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
153,159,037 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1n[nH]c2ncccc12 | O=C(O)c1c(I)c(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3n[nH]c4ncccc34)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 0 |
170,054,822 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NC[C@H]2CC(=O)N(CC)[C@@H]2c2ccncc2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
140,225,719 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CC(CN)S(C)=O | CC(CNc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
264,938,084 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Nc1nc[nH]n1 | COC(=O)c1nccnc1Nc1nc(Nc2nc[nH]n2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
231,378,242 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1nnn[nH]1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3nnn[nH]3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1C | sEH | 0 |
270,584,896 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1ccc(O)c(CNc2nc(Nc3c(Cl)nc(C)nc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | HSA | 0 |
63,123,840 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cncc(Cl)n1 | NCC1(Cc2ccccc2)CC1 | Cn1cc(C[C@@H](Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3cncc(Cl)n3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
1,711,513 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOc1ccc(F)c(F)c1 | Cc1c(N)cccc1Br | C#CC[C@@H](Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2cccc(Br)c2C)n1)C(=O)N[Dy] | HSA | 0 |
164,757,385 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Cc1cc(N)n(C(C)C)n1 | COc1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3cc(C)nn3C(C)C)n2)cc(OC)c1 | HSA | 0 |
216,596,532 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
156,669,019 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
25,488,577 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1nc(Cl)ccc1N | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1nc(Cl)ccc1Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
148,589,234 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cnc(C)cn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
5,971,712 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | C=CCC(CC=C)(Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
70,366,089 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.NCCNC(N)=O | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCNC(N)=O)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 | BRD4 | 0 |
229,426,646 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1nccc(Cl)n1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3nccc(Cl)n3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
229,122,517 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCC(c1cccc(F)c1)N1CCOCC1 | Cc1c(Br)cccc1Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
170,779,373 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3ccccn3)n2)c1Cl | sEH | 0 |
247,948,351 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n1)CC2 | HSA | 0 |
221,294,691 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1cc(C2CC2)[nH]n1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(C4CC4)[nH]n3)nc(Nc3cnccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
145,434,176 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NCCS(=O)Cc1ccccc1 | N#Cc1ccc(CNc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
121,832,512 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
232,025,974 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ncc(F)cn3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1 | HSA | 0 |
284,815,140 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cc(C(F)(F)F)co2)nc(NCC2(N3CCOCC3)CCOCC2)n1 | BRD4 | 0 |
183,851,432 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc(F)nc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc(F)nc3)n2)cc1C(F)(F)F | sEH | 0 |
118,378,020 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NC3=NC(=O)CS3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
240,281,038 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(NCCCOc3cccc(F)c3)nc(NCC(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
234,384,952 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CN1CC(CN)CC1=O | Nc1nc2nc[nH]c2c(=O)[nH]1 | CN1CC(CNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N3CC(C(=O)N[Dy])C3)n2)CC1=O | HSA | 0 |
82,916,220 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cc1cccc(CCCN)n1 | CCON(C)C(=O)CNc1nc(NCCCc2cccc(C)n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
26,076,944 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1cnc(Cl)cn1 | NCc1nc2c(s1)CCCCC2 | CN(c1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cnc(Cl)cn2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 0 |
86,546,411 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | sEH | 0 |
270,173,992 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2nccnc2Br)n1)N[Dy] | HSA | 0 |
215,426,056 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1c(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NCc3c(F)cccc3N3CCCC3)n2)cccc1[N+](=O)[O-] | HSA | 0 |
24,079,825 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1csc(N)n1 | NCc1cn2cc(Cl)ccc2n1 | CCOC(=O)c1csc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cccc(CC)c3C(=O)N[Dy])n2)n1 | HSA | 0 |
150,859,653 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NCc2nc3cnccc3s2)n1 | BRD4 | 0 |
283,745,866 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(Cl)nnc2Cl)n1 | HSA | 0 |
278,886,819 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncccc1CO | Nc1ncnc(=O)[nH]1 | O=C(Cc1ccc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3ncccc3CO)n2)cc1)N[Dy] | BRD4 | 0 |
59,051,025 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
218,062,959 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1ccc(O)cc1C(F)(F)F | CNC(=O)COCCNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | BRD4 | 0 |
65,713,603 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
92,849,216 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1c(F)ccc(F)c1CN.Cl | COc1cc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
13,117,326 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)Cn1cnc2c(Nc3nc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
223,041,761 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)[nH]1 | sEH | 0 |
119,457,515 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nc2ccc(Cl)cc2s1 | N#Cc1cccc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
17,151,195 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)o1 | BRD4 | 0 |
10,614,970 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)c1 | Cl.NCc1cc(C(F)(F)F)co1 | C=CC[C@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2cc(C(F)(F)F)co2)n1)C(=O)N[Dy] | HSA | 0 |
19,856,447 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(F)ccc1N | CN1CC(CN)CC1=O | CCC(C)C(Nc1nc(NCC2CC(=O)N(C)C2)nc(Nc2ccc(F)cc2OC)n1)C(=O)N[Dy] | sEH | 0 |
85,903,721 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(N5CCOCC5=O)cc4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)n2n1 | sEH | 0 |
93,340,163 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3(O)CCCC3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
40,641,303 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1nccn1-c1ncccc1CN | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(NCc2oc3ccc(F)cc3c2C)n1 | BRD4 | 0 |
207,429,902 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cl.NCCc1ccno1 | Cc1cnc(Nc2nc(NCCc3ccno3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)s1 | sEH | 0 |
277,517,069 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)C1 | sEH | 0 |
10,547,829 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCSC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | C=CC[C@H](Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(NCC2(O)CCSC2)n1)C(=O)N[Dy] | BRD4 | 0 |
225,163,461 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCC2(CO)CC3C=CC2C3)n1 | BRD4 | 0 |
108,975,874 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1cc(F)c(F)c(F)c1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4cc(F)c(F)c(F)c4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
31,975,281 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1cc(O)cc(C)c1N | Cl.NCC1CCCC1 | COc1cc(Nc2nc(NCC3CCCC3)nc(Nc3c(C)cc(O)cc3C)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
217,180,840 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3cc(C)c(Cl)cn3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | HSA | 0 |
25,313,692 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccc(CN)c(C)c1OC | CCOC(CN)CN(C)C | CCOC(CNc1nc(NCc2ccc(OC)c(OC)c2C)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
111,611,200 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C1CC1 | HSA | 0 |
75,744,565 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])C1(Nc2nc(NCC3CCCC3)nc(Nc3nc4ccccc4[nH]3)n2)CC1 | HSA | 0 |
110,436,442 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
85,393,275 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1cnc(CCNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)s1 | BRD4 | 0 |
253,165,884 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1sc(C)c(CN)c1Br.Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3c(C)sc(C)c3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1C | BRD4 | 0 |
141,007,792 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | NCc1cccc2c1OCO2 | O=C1CC(CNc2nc(NCc3cccc4c3OCO4)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)CCN1 | HSA | 0 |
139,760,192 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cl.Nc1cc(O)ccn1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
10,755,110 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)C(=O)CCC2 | Nc1ccc2ncccc2c1 | C=CC[C@H](Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
165,247,961 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3ncnc4[nH]ncc34)n2)c1 | sEH | 0 |
40,822,618 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.NCc1cnc(Cl)s1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCc2cnc(Cl)s2)n1 | HSA | 0 |
190,367,511 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCCN1CC2CCC1C2 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3CC4CCC3C4)nc(NCc3c(F)cccc3N3CCCC3)n2)c(Cl)c1 | BRD4 | 0 |
157,100,491 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
100,732,024 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 0 |
199,304,440 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
54,704,762 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CN1CCN(Cc2cccc(N)c2)CC1 | COc1c(F)cc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1F | sEH | 0 |
182,683,652 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3(O)CCCC3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1 | sEH | 0 |
238,370,860 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(F)c(F)cc1Br | Nc1nnn[nH]1 | O=C(CC1(CNc2nc(Nc3nnn[nH]3)nc(Nc3cc(F)c(F)cc3Br)n2)CCCCC1)N[Dy] | HSA | 0 |
146,051,303 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCCC(C)O)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1C | sEH | 0 |
167,523,191 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 0 |
55,951,748 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1ccc2c(c1)oc1ccccc12 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ccc5c(c4)oc4ccccc45)nc(NC(CC(=O)N[Dy])c4ccc(C)cc4)n3)n2)cc1 | sEH | 0 |
158,081,562 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cncnc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
85,831,384 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(Cl)cnc4Cl)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)CC(=O)N2C)cnn1C | HSA | 0 |
32,305,236 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | N#Cc1cccc(N)n1 | NCc1ccsc1 | COc1cc(Nc2nc(NCc3ccsc3)nc(Nc3cccc(C#N)n3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
171,629,337 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC=C(Cl)Cl)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | BRD4 | 0 |
204,701,270 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3ccc4cn[nH]c4c3)n2)CCSC1 | sEH | 0 |
117,573,450 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccnc(Cl)n4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
229,454,388 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | BRD4 | 0 |
104,037,659 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC(=O)N2CCCO2)nc(Nc2cc(O)ccn2)n1 | sEH | 0 |
4,423,224 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(O)(CN)CN1CCOCC1 | Cc1cc(N)ccc1F | C#CC[C@H](Nc1nc(NCC(C)(O)CN2CCOCC2)nc(Nc2ccc(F)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
125,718,779 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cc1nncn1CCCN.Cl | Cc1nc(Nc2nc(NCCCn3cnnc3C)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
242,785,044 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(N2CCOCC2)cc1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n1)OC(C)C2 | BRD4 | 0 |
272,524,778 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | NCc1cc(C(F)F)on1 | CN1CCN(Cc2cccc(Nc3nc(NCc4cc(C(F)F)on4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)c2)CC1 | sEH | 0 |
116,688,799 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1ccc2cc(Br)ccc2c1 | CCON(CC)C(=O)CNc1nc(Nc2ccc3cc(Br)ccc3c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
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