Structure of PDB 4ctb Chain A Binding Site BS01 |
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| Ligand ID | KVC |
| InChI | InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1 |
| InChIKey | MOENETCLMCOREY-GFCCVEGCSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F | | OpenEye OEToolkits 1.7.6 | CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F | | ACDLabs 12.01 | Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C | | CACTVS 3.385 | C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N | | CACTVS 3.385 | C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N |
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| Formula | C23 H18 F N7 O2 |
| Name | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile |
| ChEMBL | CHEMBL3286832 |
| DrugBank | |
| ZINC | ZINC000098209090
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| PDB chain | 4ctb Chain A Residue 2402
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| PDB | 4ctb 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 | 1.79 Å |
Binding residue
(original residue number in PDB) | R1120 L1122 A1148 K1150 E1197 M1199 A1200 G1202 N1254 L1256 G1269 D1270 Y1401 |
Binding residue
(residue number reindexed from 1) | R28 L30 A45 K47 E94 M96 A97 G99 N151 L153 G166 D167 Y292 |
| Annotation score | 1  |
| Binding affinity | BindingDB: Ki=0.560000nM,IC50=45nM |
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