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BDBM50573343

E3L061079
Internal ID: BDB061079
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061079/BDB061079.sdf
Basic Properties
Compound ID
E3L061079
Internal ID
BDB061079
Molecular formula
C23H21FN6O2
Molecular weight
432.459000
Exact mass
432.171002
XLogP
1.6752
TPSA
91.2100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
DZDOLDPTCSYIGP-UHFFFAOYSA-N
SMILES
Cc1ccc2c(n1)CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13
Aliases
BDBM50573343 (preferred) 15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-methyl-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one (source_name) BDBM50573343 (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:BDBM50573343 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573343 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
PubChem CID164611492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(n1)CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061079/BDB061079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061079/BDB061079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061079/BDB061079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061079/BDB061079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061079/BDB061079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573343 IC50 0.7 nM Very high DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1