PDB Entry (2y82)

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Visualizer: MichelaNGLo

PDB ID: 2y82 Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21349710 DOI: 10.1016/j.bmcl.2011.01.131
Protein
Protein Name: Coagulation factor X
Protein Class: HYDROLASE
Uniprot ID/ACC: P00742 (FA10_HUMAN) Organism: Homo sapiens
Gene Symbol: F10 Gene ID: 2159
Pocket Descriptors
Volume: 485.824 Depth: 18.7019
Hydrophobicity: 0.64557 Drug Score: 0.212865
Pocket Similarity: Calculate
Ligand
Ligand Name:   6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
HET ID:   930 PubChem:   50919257
DrugBank:   - ChEMBL:   CHEMBL1614818
Canonical SMILES:   Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc(cc1F)[C@@H]1CCCN1
Standard InChI:   InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22-/m0/s1
Molecular Formula:   C24H23ClFN3O3S Mol. Weight:   487.97412 Heavy Atoms:   33
Charge:   0 Is Chiral:   True logP:   6.0061
HBD:   2 HBA:   6 TPSA:   86.89
#Bonds:   39 #Rotatable Bonds:   5 Shape Complexity:   0.29166666
Stereocomplexity:   0.083333336 Ligand Type:   Small Molecule
Binding Affinity
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