PDB Entry (5var)

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Visualizer: MichelaNGLo

PDB ID: 5var Resolution: 1.83 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29691138 DOI: 10.1016/j.bmcl.2018.04.050
Protein
Protein Name: Lysine-specific demethylase 4A
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: O75164 (KDM4A_HUMAN) Organism: Homo sapiens
Gene Symbol: KDM4A Gene ID: 9682
Pocket Descriptors
Volume: 179.456 Depth: 12.0665
Hydrophobicity: 0.740741 Drug Score: 0.259365
Pocket Similarity: Calculate
Ligand
Ligand Name:   (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
HET ID:   92Y PubChem:   132472249
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN(C[C@H]1[C@H]2CC[C@@]([C@H]1O)(C2)c1ccccc1)C
Standard InChI:   InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
Molecular Formula:   C16H23NO Mol. Weight:   245.35992 Heavy Atoms:   18
Charge:   0 Is Chiral:   True logP:   2.2768
HBD:   1 HBA:   2 TPSA:   23.47
#Bonds:   23 #Rotatable Bonds:   3 Shape Complexity:   0.625
Stereocomplexity:   0.25 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Kd : 81700 nM