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BDBM50540001

E3L059903
Internal ID: BDB059903
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059903/BDB059903.sdf
Basic Properties
Compound ID
E3L059903
Internal ID
BDB059903
Molecular formula
C23H20N4O4
Molecular weight
416.437000
Exact mass
416.148455
XLogP
3.9138
TPSA
86.9800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
INHGHGYLVJDGSV-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3cccc4c3OCO4)ncc(-c3ccccc3)c12
Aliases
BDBM50540001 (preferred) Ethyl 5-(1,3-benzodioxol-4-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (source_name) BDBM50540001 (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:BDBM50540001 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540001 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID156012672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ncn2c(NCc3cccc4c3OCO4)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059903/BDB059903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059903/BDB059903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059903/BDB059903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059903/BDB059903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059903/BDB059903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540001 IC50 40 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1