PDB Entry (2yke)

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Visualizer: MichelaNGLo

PDB ID: 2yke Resolution: 1.43 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21972823 DOI: 10.1021/jm200784m
Protein
Protein Name: Heat shock protein HSP 90-alpha
Protein Class: CELL CYCLE
Uniprot ID/ACC: P07900 (HS90A_HUMAN) Organism: Homo sapiens
Gene Symbol: HSP90AA1 Gene ID: 3320
Pocket Descriptors
Volume: 1058.43 Depth: 26.7791
Hydrophobicity: 0.70283 Drug Score: 0.668433
Pocket Similarity: Calculate
Ligand
Ligand Name:   N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide
HET ID:   YKE PubChem:   137350193
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C(c1cccc2c1cccn2)NC1=c2ccccc2=C2C1=CC=CC2c1nc2c([nH]1)cncc2
Standard InChI:   InChI=1S/C29H19N5O/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28/h1-16,22H,(H,32,33)(H,34,35)
Molecular Formula:   C29H19N5O Mol. Weight:   453.49405 Heavy Atoms:   35
Charge:   0 Is Chiral:   True logP:   3.8795
HBD:   2 HBA:   5 TPSA:   83.56
#Bonds:   42 #Rotatable Bonds:   4 Shape Complexity:   0.03448276
Stereocomplexity:   0.03448276 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind IC50 : 1100 nM