PDB Entry (5emk)

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Visualizer: MichelaNGLo

PDB ID: 5emk Resolution: 2.52 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26985292 DOI: 10.1021/acsmedchemlett.5b00380
Protein
Protein Name: Protein arginine N-methyltransferase 5
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: O14744 (ANM5_HUMAN) Organism: Homo sapiens
Gene Symbol: PRMT5 Gene ID: 10419
Pocket Descriptors
Volume: 522.432 Depth: 23.0645
Hydrophobicity: 0.717391 Drug Score: 0.125168
Pocket Similarity: Calculate
Ligand
Ligand Name:   ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
HET ID:   5QH PubChem:   76903444
DrugBank:   - ChEMBL:   CHEMBL3963350
Canonical SMILES:   O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1cccc(c1)c1ccccn1
Standard InChI:   InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1
Molecular Formula:   C24H25N3O2 Mol. Weight:   387.4742 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   3.2264
HBD:   2 HBA:   5 TPSA:   65.46
#Bonds:   33 #Rotatable Bonds:   7 Shape Complexity:   0.25
Stereocomplexity:   0.041666668 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
BindingDB IC50 : 100 nM