PDB Entry (2y82) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2y82 | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21349710 | DOI: 10.1016/j.bmcl.2011.01.131 | |
Protein |
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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 |
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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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