PDB Entry (6h52)

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Visualizer: MichelaNGLo

PDB ID: 6h52 Resolution: 2.14 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: 828.096 Depth: 22.1053
Hydrophobicity: 0.695652 Drug Score: 0.74749
Pocket Similarity: Calculate
Ligand
Ligand Name:   8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
HET ID:   FQN PubChem:   138393337
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=c1[nH]cnc2c1ccnc2n1ncc(c1)C1CCNCC1
Standard InChI:   InChI=1S/C15H16N6O/c22-15-12-3-6-17-14(13(12)18-9-19-15)21-8-11(7-20-21)10-1-4-16-5-2-10/h3,6-10,16H,1-2,4-5H2,(H,18,19,22)
Molecular Formula:   C15H16N6O Mol. Weight:   296.32715 Heavy Atoms:   22
Charge:   0 Is Chiral:   False logP:   1.2996
HBD:   2 HBA:   6 TPSA:   88.49
#Bonds:   26 #Rotatable Bonds:   2 Shape Complexity:   0.33333334
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD IC50 : 68 nM