PDB Entry (3rm8)

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Visualizer: MichelaNGLo

PDB ID: 3rm8 Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20666458 DOI: 10.1021/jm100533p
Protein
Protein Name: Acidic mammalian chitinase
Protein Class: HYDROLASE
Uniprot ID/ACC: Q9BZP6 (CHIA_HUMAN) Organism: Homo sapiens
Gene Symbol: CHIA Gene ID: 27159
Pocket Descriptors
Volume: 971.648 Depth: 36.028
Hydrophobicity: 0.736462 Drug Score: 0.821555
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
HET ID:   RM8 PubChem:   2813100
DrugBank:   - ChEMBL:   CHEMBL1215474
Canonical SMILES:   Cc1[nH]c2c(c1CN1CCN(CC1)c1ccccn1)cccc2
Standard InChI:   InChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3
Molecular Formula:   C19H22N4 Mol. Weight:   306.4048 Heavy Atoms:   23
Charge:   0 Is Chiral:   False logP:   3.1964
HBD:   1 HBA:   3 TPSA:   35.16
#Bonds:   27 #Rotatable Bonds:   3 Shape Complexity:   0.31578946
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind IC50 : 700 nM
BindingDB IC50 : 700 nM
Binding MOAD IC50 : 700 nM