PDB Entry (4cwt)

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Visualizer: MichelaNGLo

PDB ID: 4cwt Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24980703 DOI: 10.1016/j.bmc.2014.05.056
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: 1051.33 Depth: 20.036
Hydrophobicity: 0.719388 Drug Score: 0.797077
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
HET ID:   IK9 PubChem:   51035661
DrugBank:   - ChEMBL:   CHEMBL3310152
Canonical SMILES:   OCCNc1cc(F)cc2c1c1nc(=N)[nH]n1c(n2)Cc1ccc2c(c1)OCO2
Standard InChI:   InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
Molecular Formula:   C19H17FN6O3 Mol. Weight:   396.3751 Heavy Atoms:   29
Charge:   0 Is Chiral:   False logP:   1.7256
HBD:   4 HBA:   8 TPSA:   120.55
#Bonds:   34 #Rotatable Bonds:   5 Shape Complexity:   0.21052632
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Ki : 179 nM