PDB Entry (5kjk) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5kjk | Resolution: 1.93 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28002961 | DOI: None | |
Protein |
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Protein Name: N-lysine methyltransferase SMYD2 | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: Q9NRG4 (SMYD2_HUMAN) | Organism: Homo sapiens |
Gene Symbol: SMYD2 | Gene ID: 56950 |
Pocket Descriptors | |
Volume: 1821.5 | Depth: 38.1399 |
Hydrophobicity: 0.694382 | Drug Score: 0.999237 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide | ||
HET ID: 6T1 | PubChem: 122705797 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: O=C(c1ccnc(c1)c1ccccc1OC1CN(C1)CCc1ccc(c(c1)Cl)Cl)NCCCN1CCCC1 | ||
Standard InChI: InChI=1S/C30H34Cl2N4O2/c31-26-9-8-22(18-27(26)32)11-17-36-20-24(21-36)38-29-7-2-1-6-25(29)28-19-23(10-13-33-28)30(37)34-12-5-16-35-14-3-4-15-35/h1-2,6-10,13,18-19,24H,3-5,11-12,14-17,20-21H2,(H,34,37) | ||
Molecular Formula: C30H34Cl2N4O2 | Mol. Weight: 553.5226 | Heavy Atoms: 38 |
Charge: 0 | Is Chiral: False | logP: 5.8435 |
HBD: 1 | HBA: 6 | TPSA: 57.7 |
#Bonds: 42 | #Rotatable Bonds: 12 | Shape Complexity: 0.4 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
Binding MOAD | IC50 : 12 nM |