PDB Entry (5kjm)

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PDB ID: 5kjm Resolution: 2.19 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: 2040.51 Depth: 37.2086
Hydrophobicity: 0.704641 Drug Score: 0.99991
Pocket Similarity: Calculate
Ligand
Ligand Name:   6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
HET ID:   6TM PubChem:   122705798
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Clc1ccc(cc1Cl)CCN1CCN(CC1)c1ccccc1c1nc2n[nH]cc2c(c1)C(=O)NCCCN1CCCC1
Standard InChI:   InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)
Molecular Formula:   C32H37Cl2N7O Mol. Weight:   606.5885 Heavy Atoms:   42
Charge:   0 Is Chiral:   False logP:   5.8438
HBD:   2 HBA:   7 TPSA:   80.39
#Bonds:   48 #Rotatable Bonds:   11 Shape Complexity:   0.40625
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD IC50 : 65 nM