< Back to small molecule database

BDBM50573339

E3L061075
Internal ID: BDB061075
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061075/BDB061075.sdf
Basic Properties
Compound ID
E3L061075
Internal ID
BDB061075
Molecular formula
C23H19F2N5O2
Molecular weight
435.434000
Exact mass
435.150681
XLogP
2.1109
TPSA
78.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
XQPYRSVDYFAUIM-UHFFFAOYSA-N
SMILES
O=C1NCc2cc(F)ccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
Aliases
BDBM50573339 (preferred) 5-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one (source_name) BDBM50573339 (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:BDBM50573339 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573339 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
PubChem CID164619484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCc2cc(F)ccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061075/BDB061075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061075/BDB061075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061075/BDB061075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061075/BDB061075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061075/BDB061075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573339 IC50 0.6 nM Very high DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1