Structure of PDB 4cmt Chain A Binding Site BS01 |
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| Ligand ID | GWH |
| InChI | InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1 |
| InChIKey | CNOPXBIRDNNWIV-CQSZACIVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C | | ACDLabs 12.01 | O=S(=O)(c1cccc(c1)c4cc(OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C | | CACTVS 3.385 | C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4 | | OpenEye OEToolkits 1.7.6 | C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C | | CACTVS 3.385 | C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4 |
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| Formula | C22 H22 F N5 O3 S |
| Name | 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000103543982
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| PDB chain | 4cmt Chain A Residue 2401
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| PDB | 4cmt 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 | 1.73 Å |
Binding residue
(original residue number in PDB) | R1120 L1122 G1123 V1130 A1148 L1196 E1197 M1199 G1202 N1254 L1256 G1269 D1270 E1400 |
Binding residue
(residue number reindexed from 1) | R28 L30 G31 V35 A45 L93 E94 M96 G99 N148 L150 G163 D164 E284 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki<0.2nM
PDBbind-CN: -logKd/Ki=9.70,Ki<0.2nM |
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