PDB Entry (6h4z)

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Visualizer: MichelaNGLo

PDB ID: 6h4z Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31158747 DOI: 10.1016/j.ejmech.2019.05.041
Protein
Protein Name: Lysine-specific demethylase 5B
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: Q9UGL1 (KDM5B_HUMAN) Organism: Homo sapiens
Gene Symbol: KDM5B Gene ID: 10765
Pocket Descriptors
Volume: 853.568 Depth: 20.7196
Hydrophobicity: 0.664474 Drug Score: 0.6208
Pocket Similarity: Calculate
Ligand
Ligand Name:   8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
HET ID:   FQ5 PubChem:   127032023, 137175094
DrugBank:   - ChEMBL:   CHEMBL3774537
Canonical SMILES:   Cc1cnn(c1)c1nccc2c1nc[nH]c2=O
Standard InChI:   InChI=1S/C11H9N5O/c1-7-4-15-16(5-7)10-9-8(2-3-12-10)11(17)14-6-13-9/h2-6H,1H3,(H,13,14,17)
Molecular Formula:   C11H9N5O Mol. Weight:   227.22206 Heavy Atoms:   17
Charge:   0 Is Chiral:   False logP:   0.8122
HBD:   1 HBA:   5 TPSA:   76.46
#Bonds:   20 #Rotatable Bonds:   1 Shape Complexity:   0.09090909
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Ki : 2 nM