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BDBM50540000

E3L059902
Internal ID: BDB059902
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059902/BDB059902.sdf
Basic Properties
Compound ID
E3L059902
Internal ID
BDB059902
Molecular formula
C23H21FN4O3
Molecular weight
420.444000
Exact mass
420.159769
XLogP
4.3328
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
RZZCJNCZPAHLIT-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3ccc(OC)cc3F)ncc(-c3ccccc3)c12
Aliases
BDBM50540000 (preferred) Ethyl 5-[(2-fluoro-4-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (source_name) BDBM50540000 (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:BDBM50540000 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540000 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID156019452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ncn2c(NCc3ccc(OC)cc3F)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059902/BDB059902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059902/BDB059902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059902/BDB059902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059902/BDB059902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059902/BDB059902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540000 IC50 145 nM Moderate DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1