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BDBM50241658

E3L049516
Internal ID: BDB049516
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049516/BDB049516.sdf
Basic Properties
Compound ID
E3L049516
Internal ID
BDB049516
Molecular formula
C16H19N3
Molecular weight
253.349000
Exact mass
253.157898
XLogP
2.7103
TPSA
19.3700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 680.00000000 nM
2 activity record(s) imported
InChIKey
DCLVFKOVJPMUOW-UHFFFAOYSA-N
SMILES
CN(C)c1cc(N2CCc3ccccc3C2)ccn1
Aliases
BDBM50241658 (preferred) 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylpyridin-2-amine (source_name) BDBM50241658 (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:BDBM50241658 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241658 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137636503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(N2CCc3ccccc3C2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049516/BDB049516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049516/BDB049516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049516/BDB049516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049516/BDB049516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049516/BDB049516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241658 Kd 2500 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241658 Ki 680 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1