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BDBM50241647

E3L049507
Internal ID: BDB049507
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049507/BDB049507.sdf
Basic Properties
Compound ID
E3L049507
Internal ID
BDB049507
Molecular formula
C22H25BrFN3
Molecular weight
430.365000
Exact mass
429.121588
XLogP
4.6095
TPSA
11.4100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 80.00000000 nM
3 activity record(s) imported
InChIKey
ZNFRUVZPVKADAA-HTAPYJJXSA-N
SMILES
CN(C)[C@@H]1CN(Cc2c(F)cccc2Br)C[C@H]1c1cn(C)c2ccccc12
Aliases
BDBM50241647 (preferred) (3S,4R)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50241647 (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:BDBM50241647 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241647 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137632658 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)cccc2Br)C[C@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049507/BDB049507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049507/BDB049507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049507/BDB049507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049507/BDB049507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049507/BDB049507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241647 Kd 370 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241647 Kd 3100 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241647 Ki 80 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1