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BDBM50235660

E3L049242
Internal ID: BDB049242
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049242/BDB049242.sdf
Basic Properties
Compound ID
E3L049242
Internal ID
BDB049242
Molecular formula
C27H35FN4O3S
Molecular weight
514.667000
Exact mass
514.241390
XLogP
2.7190
TPSA
73.8200
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 4.60000000 nM
1 activity record(s) imported
InChIKey
VXZCALSDOUMJDY-BVAGGSTKSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)nc2)[C@@H](N(C)C)C1
Aliases
BDBM50235660 (preferred) 1-[4-[5-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylethanone (source_name) BDBM50235660 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50235660 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235660 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137639502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)nc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049242/BDB049242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049242/BDB049242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049242/BDB049242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049242/BDB049242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049242/BDB049242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235660 Ki 4.6 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1