PDB Entry (5gsa) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5gsa | Resolution: 2.49 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28135235 | DOI: 10.1038/nchembio.2304 | |
Protein |
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Protein Name: Polycomb protein EED | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: O75530 (EED_HUMAN) | Organism: Homo sapiens |
Gene Symbol: EED | Gene ID: 8726 |
Pocket Descriptors | |
Volume: 165.376 | Depth: 12.034 |
Hydrophobicity: 0.752381 | Drug Score: 0.164726 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine | ||
HET ID: 73K | PubChem: 123132228 | |
DrugBank: - | ChEMBL: CHEMBL4065484 | |
Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1cnc(n2c1nnc2)NCc1ccco1 | ||
Standard InChI: InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19) | ||
Molecular Formula: C17H15N5O3S | Mol. Weight: 369.3977 | Heavy Atoms: 26 |
Charge: 0 | Is Chiral: False | logP: 3.5537 |
HBD: 1 | HBA: 8 | TPSA: 110.77 |
#Bonds: 29 | #Rotatable Bonds: 5 | Shape Complexity: 0.11764706 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
Binding MOAD | Kd : 82.5 nM |