PDB Entry (3rm8) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3rm8 | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20666458 | DOI: 10.1021/jm100533p | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | IC50 : 700 nM |
BindingDB | IC50 : 700 nM |
Binding MOAD | IC50 : 700 nM |