PDB Entry (6w7g)

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Visualizer: MichelaNGLo

PDB ID: 6w7g Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32580550 DOI: 10.1021/acs.jmedchem.0c00479
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: 1402.88 Depth: 26.1044
Hydrophobicity: 0.683706 Drug Score: 0.630693
Pocket Similarity: Calculate
Ligand
Ligand Name:   8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
HET ID:   Q3A PubChem:   146681125
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Cc1ccc(c(n1)C)c1cnc(n2c1c(nc2)S(=O)(=O)C)NCc1c(F)ccc2c1CCO2
Standard InChI:   InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
Molecular Formula:   C23H22FN5O3S Mol. Weight:   467.51587 Heavy Atoms:   33
Charge:   0 Is Chiral:   False logP:   4.6515
HBD:   1 HBA:   8 TPSA:   106.86
#Bonds:   37 #Rotatable Bonds:   5 Shape Complexity:   0.26086956
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-