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BDBM50539999

E3L059901
Internal ID: BDB059901
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059901/BDB059901.sdf
Basic Properties
Compound ID
E3L059901
Internal ID
BDB059901
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 138.00000000 nM
1 activity record(s) imported
InChIKey
YAMBOUKFZCHHPE-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3cc(OC)ccc3F)ncc(-c3ccccc3)c12
Aliases
BDBM50539999 (preferred) Ethyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (source_name) BDBM50539999 (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:BDBM50539999 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539999 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ncn2c(NCc3cc(OC)ccc3F)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059901/BDB059901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059901/BDB059901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059901/BDB059901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059901/BDB059901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059901/BDB059901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50539999 IC50 138 nM Moderate DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1