Isoleucine--tRNA ligase, mitochondrial
Target ID: CHEMBL4105821
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | IC50: 80.0 nM |  |
| AZD-1152-HQPA | CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 | Ki: 10000.0 nM |  |
| TOZASERTIB | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | Ki: 0.6 nM |  |
| BOSUTINIB | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | IC50: 1.3 nM |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
| CANERTINIB | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 | IC50: 74.0 nM |  |
| VATALANIB | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | IC50: 37.0 nM |  |
| PELITINIB | CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | IC50: 83.0 nM |  |
| AT-9283 | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | PPB: 81.5 % |  |
| SORAFENIB | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | IC50: 12.0 nM |  |
| ENMD-2076 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 | IC50: 14.0 nM |  |
| LINIFANIB | Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 | IC50: 4.0 nM |  |
| CRIZOTINIB | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | IC50: 8.0 nM |  |
| PAZOPANIB | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | IC50: 10.0 nM |  |
| LAPATINIB | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | IC50: 10.0 nM |  |
| DANUSERTIB | CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | IC50: 13.0 nM |  |
| CP-724714 | COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 | IC50: 12.0 nM |  |
| ALVOCIDIB | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | IC50: 330.0 nM |  |
| GEFITINIB | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | IC50: 515.0 nM |  |
| MLN-8054 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | Activity: 39.7 % |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.53 | 702 |  |
| [3*]O[3*] | 7.37 | 351 |  |
| [16*]c1ccc([16*])cc1 | 8.36 | 195 |  |
| [1*]C([6*])=O | 8.03 | 156 |  |
| [4*]CCC[4*] | 6.83 | 156 |  |