PDB Entry (5kjk)

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PDB ID: 5kjk Resolution: 1.93 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28002961 DOI: None
Protein
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
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
Database Name Value
Binding MOAD IC50 : 12 nM