PDB Entry (1j17)

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PDB ID: 1j17 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 12527302 DOI: None
Protein
Protein Name: Anionic trypsin-2
Protein Class: HYDROLASE
Uniprot ID/ACC: P00763 (TRY2_RAT) Organism: Rattus norvegicus
Gene Symbol: Prss2 Gene ID: 25052
Pocket Descriptors
Volume: 471.808 Depth: 18.6505
Hydrophobicity: 0.689266 Drug Score: 0.053965
Pocket Similarity: Calculate
Ligand
Ligand Name:   [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE
HET ID:   ZEN PubChem:   446399
DrugBank:   DB01836 ChEMBL:   CHEMBL270527
Canonical SMILES:   Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1
Standard InChI:   InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
Molecular Formula:   C25H27ClN4O3S Mol. Weight:   499.02487 Heavy Atoms:   34
Charge:   0 Is Chiral:   False logP:   4.6593
HBD:   0 HBA:   7 TPSA:   82.2
#Bonds:   38 #Rotatable Bonds:   5 Shape Complexity:   0.36
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 6050 nM
Binding MOAD Ki : 6050 nM