PDB Entry (4urv) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4urv | Resolution: 2.58 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25695162 | DOI: 10.1021/jm501660t | |
Protein |
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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 |
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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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