PDB Entry (6h52) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6h52 | Resolution: 2.14 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31158747 | DOI: 10.1016/j.ejmech.2019.05.041 | |
Protein |
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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 |
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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 |
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Database Name | Value |
Binding MOAD | IC50 : 68 nM |