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BDBM50573333

E3L061069
Internal ID: BDB061069
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061069/BDB061069.sdf
Basic Properties
Compound ID
E3L061069
Internal ID
BDB061069
Molecular formula
C22H18FN5O2
Molecular weight
403.417000
Exact mass
403.144453
XLogP
3.1813
TPSA
94.5400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GHEFDAYKXXNPRU-UHFFFAOYSA-N
SMILES
NC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
Aliases
BDBM50573333 (preferred) 5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide (source_name) BDBM50573333 (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:BDBM50573333 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573333 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
PubChem CID164618903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061069/BDB061069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061069/BDB061069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061069/BDB061069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061069/BDB061069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061069/BDB061069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573333 IC50 19 nM High DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1