PDB Entry (6bh4)

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PDB ID: 6bh4 Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29537847 DOI: 10.1021/acs.jmedchem.8b00261
Protein
Protein Name: Lysine-specific demethylase 5A
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: P29375 (KDM5A_HUMAN) Organism: Homo sapiens
Gene Symbol: KDM5A Gene ID: 5927
Pocket Descriptors
Volume: 499.2 Depth: 20.1117
Hydrophobicity: 0.655462 Drug Score: 0.257972
Pocket Similarity: Calculate
Ligand
Ligand Name:   5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
HET ID:   DQS PubChem:   118908379
DrugBank:   - ChEMBL:   CHEMBL3785583
Canonical SMILES:   N#Cc1cnn2c1[nH]c(c1cnn(c1)C(C)(C)C)c(c2=O)C(C)C
Standard InChI:   InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3
Molecular Formula:   C17H20N6O Mol. Weight:   324.3803 Heavy Atoms:   24
Charge:   0 Is Chiral:   False logP:   2.63618
HBD:   1 HBA:   6 TPSA:   91.77
#Bonds:   27 #Rotatable Bonds:   3 Shape Complexity:   0.4375
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
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