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BDBM50241650

E3L049510
Internal ID: BDB049510
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049510/BDB049510.sdf
Basic Properties
Compound ID
E3L049510
Internal ID
BDB049510
Molecular formula
C22H25BrFN3O
Molecular weight
446.364000
Exact mass
445.116503
XLogP
4.3151
TPSA
31.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
SOIISLHZHRZXMO-VGSWGCGISA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cc(O)cc2Br)C[C@@H]1c1cn(C)c2ccccc12
Aliases
BDBM50241650 (preferred) 3-bromo-4-[[(3R,4S)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-5-fluorophenol (source_name) BDBM50241650 (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:BDBM50241650 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241650 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137661702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(Cc2c(F)cc(O)cc2Br)C[C@@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049510/BDB049510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049510/BDB049510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049510/BDB049510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049510/BDB049510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049510/BDB049510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241650 Kd 61 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241650 Ki 8 nM Very high DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1