PDB Entry (2y80)

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Visualizer: MichelaNGLo

PDB ID: 2y80 Resolution: 1.9 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: 500.032 Depth: 18.3913
Hydrophobicity: 0.666667 Drug Score: 0.216978
Pocket Similarity: Calculate
Ligand
Ligand Name:   6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
HET ID:   439 PubChem:   50919255
DrugBank:   - ChEMBL:   CHEMBL1614790
Canonical SMILES:   Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2c(c1)CC[C@H]2N(C)C
Standard InChI:   InChI=1S/C25H26ClN3O3S/c1-28(2)24-10-5-18-14-20(7-9-22(18)24)29-12-11-23(25(29)30)27-33(31,32)21-8-4-16-13-19(26)6-3-17(16)15-21/h3-4,6-9,13-15,23-24,27H,5,10-12H2,1-2H3/t23-,24+/m0/s1
Molecular Formula:   C25H26ClN3O3S Mol. Weight:   484.01025 Heavy Atoms:   33
Charge:   0 Is Chiral:   True logP:   5.6626
HBD:   1 HBA:   6 TPSA:   78.1
#Bonds:   39 #Rotatable Bonds:   5 Shape Complexity:   0.32
Stereocomplexity:   0.08 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 9 nM
BindingDB Ki : 9 nM, Ki : 3 nM
Binding MOAD Ki : 9 nM