Structure of PDB 4clj Chain A Binding Site BS01 |
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| Ligand ID | 5P8 |
| InChI | InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 |
| InChIKey | IIXWYSCJSQVBQM-LLVKDONJSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N | | ACDLabs 12.01 | C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C | | CACTVS 3.385 | C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N | | OpenEye OEToolkits 1.7.6 | C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F | | OpenEye OEToolkits 1.7.6 | CC1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F |
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| Formula | C21 H19 F N6 O2 |
| Name | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile |
| ChEMBL | CHEMBL3286830 |
| DrugBank | DB12130 |
| ZINC | ZINC000098208524
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| PDB chain | 4clj Chain A Residue 2402
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| PDB | 4clj Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. |
| Resolution | 1.66 Å |
Binding residue
(original residue number in PDB) | L1122 A1148 M1196 E1197 M1199 G1202 N1254 L1256 G1269 D1270 Y1401 |
Binding residue
(residue number reindexed from 1) | L29 A48 M96 E97 M99 G102 N154 L156 G169 D170 Y295 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.7nM
PDBbind-CN: -logKd/Ki=9.15,Ki=0.70nM |
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