PDB Entry (5wuk)

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Visualizer: MichelaNGLo

PDB ID: 5wuk Resolution: 2.03 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28111304 DOI: 10.1016/j.ab.2017.01.014
Protein
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: 1836.54 Depth: 25.3014
Hydrophobicity: 0.676149 Drug Score: 0.992131
Pocket Similarity: Calculate
Ligand
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
Database Name Value
Binding MOAD Kd : 14 nM