PDB Entry (3iit)

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Visualizer: MichelaNGLo

PDB ID: 3iit Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19900814 DOI: 10.1016/j.bmc.2009.10.024
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: 576.576 Depth: 20.3686
Hydrophobicity: 0.646707 Drug Score: 0.294935
Pocket Similarity: Calculate
Ligand
Ligand Name:   7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
HET ID:   D14 PubChem:   46835139
DrugBank:   - ChEMBL:   CHEMBL593603
Canonical SMILES:   CN1Cc2c(C1)nc(s2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ncc2c(c1)ccc(c2)Cl
Standard InChI:   InChI=1S/C23H24ClN5O2S/c1-29-11-19-20(12-29)32-23(28-19)22(31)27-17-5-3-2-4-16(17)26-21(30)18-9-13-6-7-15(24)8-14(13)10-25-18/h6-10,16-17H,2-5,11-12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
Molecular Formula:   C23H24ClN5O2S Mol. Weight:   469.98697 Heavy Atoms:   32
Charge:   0 Is Chiral:   True logP:   4.4808
HBD:   2 HBA:   8 TPSA:   115.46
#Bonds:   38 #Rotatable Bonds:   6 Shape Complexity:   0.39130434
Stereocomplexity:   0.08695652 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind IC50 : 9.5 nM, IC50 : 9.5 nM
BindingDB IC50 : 9.5 nM, IC50 : 9.5 nM
Binding MOAD IC50 : 9.5 nM, IC50 : 9.5 nM