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BDBM50235646

E3L049228
Internal ID: BDB049228
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049228/BDB049228.sdf
Basic Properties
Compound ID
E3L049228
Internal ID
BDB049228
Molecular formula
C23H27N5
Molecular weight
373.504000
Exact mass
373.226646
XLogP
3.3556
TPSA
28.7100
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RLFVLAHATHWHJI-IRLDBZIGSA-N
SMILES
CN(C)[C@H]1CN(Cc2ccn3ccnc3c2)C[C@@H]1c1cn(C)c2ccccc12
Aliases
BDBM50235646 (preferred) (3R,4S)-1-(imidazo[1,2-a]pyridin-7-ylmethyl)-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235646 (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:BDBM50235646 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235646 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137641805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(Cc2ccn3ccnc3c2)C[C@@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049228/BDB049228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049228/BDB049228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049228/BDB049228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049228/BDB049228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049228/BDB049228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235646 Ki >50000 nM Low DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1