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BDBM50573362

E3L061098
Internal ID: BDB061098
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061098/BDB061098.sdf
Basic Properties
Compound ID
E3L061098
Internal ID
BDB061098
Molecular formula
C29H28F4N6O3
Molecular weight
584.574000
Exact mass
584.215902
XLogP
3.2590
TPSA
102.6500
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
MUUOPTHUDTVILX-UHFFFAOYSA-N
SMILES
CC1(O)CC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN=C(NCc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)C1
Aliases
BDBM50573362 (preferred) BDBM50573362 (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:BDBM50573362 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573362 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(O)CC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN=C(NCc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061098/BDB061098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061098/BDB061098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061098/BDB061098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061098/BDB061098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061098/BDB061098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573362 IC50 1.8 nM Very high DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1