PDB Entry (3smj) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3smj | Resolution: 1.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22343925 | DOI: 10.1038/nbt.2121 | |
Protein |
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Protein Name: Protein mono-ADP-ribosyltransferase PARP14 | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: Q460N5 (PAR14_HUMAN) | Organism: Homo sapiens |
Gene Symbol: PARP14 | Gene ID: 54625 |
Pocket Descriptors | |
Volume: 228.672 | Depth: 10.8517 |
Hydrophobicity: 0.69697 | Drug Score: 0.225081 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | ||
HET ID: FDR | PubChem: 2807595 | |
DrugBank: - | ChEMBL: CHEMBL1300272 | |
Canonical SMILES: Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 | ||
Standard InChI: InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13) | ||
Molecular Formula: C10H10N2OS | Mol. Weight: 206.2642 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: 1.7817 |
HBD: 1 | HBA: 3 | TPSA: 73.99 |
#Bonds: 17 | #Rotatable Bonds: 0 | Shape Complexity: 0.4 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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