PDB Entry (4nvq) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4nvq | Resolution: 2.03 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24900801 | DOI: 10.1021/ml400496h | |
Protein |
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Protein Name: Histone-lysine N-methyltransferase EHMT2 | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q96KQ7 (EHMT2_HUMAN) | Organism: Homo sapiens |
Gene Symbol: EHMT2 | Gene ID: 10919 |
Pocket Descriptors | |
Volume: 745.984 | Depth: 20.7637 |
Hydrophobicity: 0.71134 | Drug Score: 0.64534 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine | ||
HET ID: 2OD | PubChem: 76285486, 51351707 | |
DrugBank: - | ChEMBL: CHEMBL3109630 | |
Canonical SMILES: COc1cc2c(cc1OCCCN1CCCC1)N=C(C12CCC1)N | ||
Standard InChI: InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21) | ||
Molecular Formula: C19H27N3O2 | Mol. Weight: 329.43658 | Heavy Atoms: 24 |
Charge: 0 | Is Chiral: False | logP: 3.0577 |
HBD: 1 | HBA: 5 | TPSA: 60.08 |
#Bonds: 27 | #Rotatable Bonds: 6 | Shape Complexity: 0.6315789 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | IC50 : 3.299999952316284 nM, IC50 : 3 nM |
Binding MOAD | IC50 : 3.299999952316284 nM |