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 |
|---|---|---|---|---|---|---|
286,394,692 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | HSA | 0 |
77,007,145 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NCC4(O)CCCC4)nc(NC4(C(=O)N[Dy])CCC4)n3)cc21 | HSA | 0 |
284,192,091 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)C1CCOCC1 | BRD4 | 0 |
186,122,982 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NCc1cnns1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnns3)nc(Nc3ccc(F)cc3CO)n2)cc1F | BRD4 | 0 |
6,484,757 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | NCc1ccccc1N1CCOCC1 | C=CCC(CC=C)(Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2nc(-c3cccnc3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
99,108,895 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4ncc([N+](=O)[O-])cn4)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)cc2)OC1(C)C | HSA | 0 |
154,631,215 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 0 |
71,201,660 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(Cl)c([N+](=O)[O-])cc3C)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
238,467,736 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc2c(c1)OCCCO2 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc4c(c3)OCCCO4)n2)nc1Cl | HSA | 0 |
163,887,131 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COC(C)(CN)C1CC1 | COC(C)(CNc1nc(NCC2CCNC(=O)C2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)C1CC1 | sEH | 0 |
117,582,863 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nc(C2CC2)cs1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2cnc(Br)cn2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 0 |
114,608,632 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | COCC1(CNc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)CCCCC1 | HSA | 0 |
85,379,594 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)n(C(C)C)n1 | sEH | 0 |
188,137,594 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Nc1ccc(F)cn1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(OCCO)CCC3)nc(Nc3ccc(F)cn3)n2)cc1 | HSA | 0 |
35,595,535 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | NCC1(CO)CC=CC1 | COCOCCCN | COCOCCCNc1nc(NCC2(CO)CC=CC2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
184,672,931 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NCC3(F)CCCCC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c1Br | sEH | 0 |
166,268,126 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCCC1CC1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCCC3CC3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)c1 | sEH | 0 |
2,370,509 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccnc(N)c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | C#CC[C@@](C)(Nc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2cc(C(=O)OC)ccn2)n1)C(=O)N[Dy] | sEH | 0 |
94,684,890 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2cccc3ncccc23)n1 | BRD4 | 0 |
177,266,734 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCCCCN2CCCC2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
290,104,796 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | NCC1(O)CC1 | COc1ncccc1Nc1nc(NCC2(O)CC2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
246,322,758 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | COc1ccc(N)c(Cl)c1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(OC)cc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cn1 | BRD4 | 0 |
238,819,868 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COCc1ccccc1CN | C=CCSCCN | C=CCSCCNc1nc(NCc2ccccc2COC)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
227,261,488 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NC(=O)c1cc(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccn1 | HSA | 0 |
111,441,340 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1nnc(S)s1 | CSC1(CNc2nc(Nc3nnc(S)s3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)CCOCC1 | HSA | 0 |
9,332,837 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOC1CCS(=O)(=O)C1 | CCC(C)(O)CCN | C=CC[C@@H](Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCCC(C)(O)CC)n1)C(=O)N[Dy] | sEH | 0 |
289,432,799 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1nc(=O)[nH]cc1Br | N#Cc1ncc(Nc2nc(Nc3nc(=O)[nH]cc3Br)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
287,436,773 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
168,664,464 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
86,260,256 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1ccc2c(c1)CC(=O)N2 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
134,787,910 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCC1CCCn2ccnc21 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCCc2coc3ccccc23)nc(NCC2CCCn3ccnc32)n1 | HSA | 0 |
169,953,047 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cc(Cl)ccc4C(=O)N[Dy])nc(Nc4noc5ccc(F)cc45)n3)cc2)ccn1 | sEH | 0 |
84,399,093 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCc4cccc(C(=O)N[Dy])c4)nc(NCc4nc5cnccc5s4)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
34,011,229 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc(C#N)c(F)cc1N | Cc1cc(N)n(C(C)C)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(F)c(C#N)cc3OC)nc(Nc3cc(C)nn3C(C)C)n2)c1 | HSA | 0 |
20,792,041 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1cc(Cl)nc(Cl)c1N | CCCCC(Nc1nc(NCC(CC)Oc2ccccc2C)nc(Nc2c(C)cc(Cl)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
117,084,463 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCc2nccc3[nH]ccc23)n1 | HSA | 0 |
116,948,719 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1conc1CN | Cc1cc(O)ccc1Nc1nc(NCc2nocc2C)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
178,919,829 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1cc(F)c(Cl)cc1Nc1nc(NCCNC(=O)c2cnccn2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 0 |
176,290,885 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(-n3cccc3)cc2)n1 | HSA | 0 |
92,144,259 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ncnc(Cl)c2Cl)n1 | BRD4 | 0 |
188,000,785 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 0 |
53,323,296 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCC1CCN(c2ccncc2)CC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | BRD4 | 0 |
130,284,728 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC(c2cccs2)N2CCOCC2)n1 | sEH | 0 |
201,721,675 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1ccc(F)cc1Cl | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(F)cc4Cl)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
274,807,799 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1ccc(Cl)c(N)c1.Cl | Cl.NCC1C=CCC1 | COc1ccc(Cl)c(Nc2nc(NCC3C=CCC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c1 | sEH | 0 |
270,507,077 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cn1cc(CN)cn1 | CSC1(CNc2nc(NCc3cnn(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CCOCC1 | sEH | 0 |
234,403,232 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CNC(=O)c1cc(Oc2ccc(Nc3nc(NC[C@H]4CC(=O)N(C)[C@@H]4c4cnn(C)c4C)nc(N4CC(C(=O)N[Dy])C4)n3)cc2)ccn1 | sEH | 0 |
278,022,225 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(CN)C1CCCOC1 | Nc1cc[nH]n1 | COC(CNc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2cc[nH]n2)n1)C1CCCOC1 | BRD4 | 0 |
195,775,822 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 0 |
158,034,840 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1nc2c(Br)cccc2s1 | CC(F)(F)CNc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
174,450,316 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | CCn1cc2cc(Nc3nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])nc(Nc4c(C(=O)OC)c[nH]c4C(=O)OC)n3)ccc2n1 | HSA | 0 |
154,357,717 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC2(OCCO)CCC2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 0 |
204,732,705 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | BRD4 | 0 |
24,576,987 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CS(=O)CCCCN | CCc1cccc(Nc2nc(NCCCCS(C)=O)nc(NCCNC(=O)c3ccc(Cl)cc3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
60,423,419 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1ccc(CN)n1C | Cc1cccc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCc3ccc(C)n3C)n2)c1C(=O)N[Dy] | sEH | 0 |
21,720,027 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)nc1 | NCC1CCCn2ccnc21 | CCCCC(Nc1nc(NCC2CCCn3ccnc32)nc(Nc2cnc(Cl)nc2)n1)C(=O)N[Dy] | BRD4 | 0 |
168,239,394 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1)Cn1cccn1 | BRD4 | 0 |
250,750,644 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COC(=O)c1cc(F)cc(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | BRD4 | 0 |
292,527,116 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(F)(F)C(N)=O)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
174,822,527 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCc3cn[nH]c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
29,271,028 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1nnc(S)s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2nnc(S)s2)n1 | HSA | 0 |
63,646,253 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1nnc(S)s1 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3nnc(S)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)nc2c1CCCC2 | sEH | 0 |
79,361,094 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc(F)nc3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)s1 | BRD4 | 0 |
120,743,382 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
42,789,235 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1ncc(N)cn1 | Cl.NCc1cc(C(F)(F)F)co1 | COc1ncc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
261,209,305 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCc1cccs1 | NCC(c1cccs1)N1CCOCC1 | O=C(C[C@@H](Nc1nc(NCc2cccs2)nc(NCC(c2cccs2)N2CCOCC2)n1)c1cccs1)N[Dy] | HSA | 0 |
60,669,088 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC12CC=CC(C1)OC2 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cccc(Nc2nc(NCc3ccc4ccccc4n3)nc(NCC34CC=CC(C3)OC4)n2)c1C(=O)N[Dy] | HSA | 0 |
54,550,444 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | Cn1cc(CN)cn1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnn(C)c2)nc(NCC2(C)CCC3(CC2)OCCO3)n1 | HSA | 0 |
290,591,790 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N2CC[C@@H]2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
16,155,950 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(F)c(C(F)(F)F)c4)nc(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N[Dy])n3)cn2)CC1 | sEH | 0 |
170,499,429 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC(=O)NC2CCC2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
102,808,860 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | CN(C)C(CN)c1ccco1 | Cc1ccc2cccc(Nc3nc(NCC(c4ccco4)N(C)C)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)c2n1 | BRD4 | 0 |
44,082,195 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cn3cc(Br)ccc3n2)n1)C(=O)N[Dy] | BRD4 | 0 |
279,026,935 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCON(CC)C(=O)CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
213,315,914 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2cc(F)c(F)c(F)c2)n1 | sEH | 0 |
278,508,905 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1ncc2cc(N)ccc21 | Nc1ncco1 | Cn1ncc2cc(Nc3nc(Nc4ccc(CC(=O)N[Dy])cc4)nc(Nc4ncco4)n3)ccc21 | sEH | 0 |
184,107,921 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3nccnc3Br)n2)cc1C(F)(F)F | BRD4 | 0 |
172,392,358 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4nc(C)ccc4OC)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
269,476,007 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1cccc(F)n1 | Cc1cc(Nc2nc(Nc3cccc(F)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)nnc1Cl | sEH | 0 |
207,341,926 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.NCCOC1CCS(=O)(=O)C1 | Cc1cc(C#N)c(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)s1 | HSA | 0 |
28,004,152 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC1SCCS1 | CC(O)(CN)CN1CCOCC1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3SCCS3)nc(NCC(C)(O)CN3CCOCC3)n2)c1 | HSA | 0 |
28,164,653 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCOCC2)cn1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3cc(C(=O)OC)ccc3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
110,145,102 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCCn1cccnc1=O | CCOC(=O)c1ncccc1Nc1nc(NCCn2cccnc2=O)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
41,180,219 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1ccc(N)cc1Br | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 0 |
158,969,210 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
154,175,913 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC2CC23CCOCC3)nc(Nc2nc3cc(Br)ccn3n2)n1 | BRD4 | 0 |
9,374,013 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cocn1 | CC(CN)c1nccs1 | C=CC[C@@H](Nc1nc(NCc2cocn2)nc(NCC(C)c2nccs2)n1)C(=O)N[Dy] | BRD4 | 0 |
279,267,573 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
25,495,741 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1ncccc1N | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cccnc2C)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
292,086,212 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC1CC(C(N)=O)=NO1 | CCOC(=O)c1cnc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
124,955,208 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCCC(=O)NC3CCCC3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
27,296,295 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(CN)c1c(Cl)cccc1Cl | Cl.NCCCNC(=O)C1CCC1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCCNC(=O)C3CCC3)nc(NCC(C)c3c(Cl)cccc3Cl)n2)c1 | BRD4 | 0 |
59,356,583 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3nnc4n3CCOCC4)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)CCOC1 | sEH | 0 |
51,277,711 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(C)c(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
70,601,801 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(F)ccn1 | Nc1cncnc1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3cncnc3)nc(Nc3cc(F)ccn3)n2)c1 | sEH | 0 |
293,164,197 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | NCc1nccs1 | CCC(CNc1nc(NCc2nccs2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
46,332,482 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCOCC23CCCC3)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | sEH | 0 |
139,177,012 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)ccc1O | HSA | 0 |
226,361,018 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(Nc4ccc5nccnc5c4)nc(Nc4c5c(cc6c4CCC6)CCC5)n3)nc2c1 | sEH | 0 |
226,416,021 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4ccc(F)nc4)nc(Nc4ccc(Cl)c(F)c4)n3)nc2c1 | BRD4 | 0 |
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