PDB Entry (4urv)

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Visualizer: MichelaNGLo

PDB ID: 4urv Resolution: 2.58 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25695162 DOI: 10.1021/jm501660t
Protein
Protein Name: GTPase Hras
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P01112 (RASH_HUMAN) Organism: Homo sapiens
Gene Symbol: HRAS Gene ID: 3265
Pocket Descriptors
Volume: 133.696 Depth: 10.6714
Hydrophobicity: 0.768116 Drug Score: 0.319111
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-(4-BROMOPHENYL)PIPERIDIN-4-OL
HET ID:   UMK PubChem:   93911
DrugBank:   - ChEMBL:   CHEMBL1505419
Canonical SMILES:   OC1(CCNCC1)c1ccc(cc1)Br
Standard InChI:   InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
Molecular Formula:   C11H14BrNO Mol. Weight:   256.13895 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   2.3489
HBD:   2 HBA:   2 TPSA:   32.26
#Bonds:   15 #Rotatable Bonds:   1 Shape Complexity:   0.45454547
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
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