PDB Entry (6bh4) Download |
||
Visualizer: MichelaNGLo |
||
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 |
||
- |