Structure of PDB 4cmo Chain A Binding Site BS01 |
|
|
|
| Ligand ID | YPW |
| InChI | InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1 |
| InChIKey | AMLQLZSHSQNJKQ-LLVKDONJSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | Fc1cc(c(C(=O)NC)cc1)C(Oc3nc(c2cccnc2OC)cnc3N)C | | OpenEye OEToolkits 1.7.6 | C[C@H](c1cc(ccc1C(=O)NC)F)Oc2c(ncc(n2)c3cccnc3OC)N | | OpenEye OEToolkits 1.7.6 | CC(c1cc(ccc1C(=O)NC)F)Oc2c(ncc(n2)c3cccnc3OC)N | | CACTVS 3.385 | CNC(=O)c1ccc(F)cc1[CH](C)Oc2nc(cnc2N)c3cccnc3OC | | CACTVS 3.385 | CNC(=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cccnc3OC |
|
| Formula | C20 H20 F N5 O3 |
| Name | 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide |
| ChEMBL | CHEMBL3286812 |
| DrugBank | |
| ZINC | ZINC000098209651
|
| PDB chain | 4cmo Chain A Residue 2402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
| Global view | Local view | Structure summary |
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
| PDB | 4cmo 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 | 2.05 Å |
Binding residue
(original residue number in PDB) | V1130 A1148 E1197 M1199 G1202 R1214 N1254 L1256 G1269 D1270 Y1401 |
Binding residue
(residue number reindexed from 1) | V38 A48 E97 M99 G102 R114 N154 L156 G169 D170 Y295 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.85nM
PDBbind-CN: -logKd/Ki=9.07,Ki=0.85nM
BindingDB: Ki=0.850000nM,IC50=16nM |
|
|
|
|
|
|
|
|
