< Back to small molecule database

DC-PRC2in-01

E3L061879
Internal ID: BDB061879
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061879/BDB061879.sdf
Basic Properties
Compound ID
E3L061879
Internal ID
BDB061879
Molecular formula
C27H29FN4O
Molecular weight
444.554000
Exact mass
444.232540
XLogP
4.9612
TPSA
42.3200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 4560.00000000 nM
1 activity record(s) imported
InChIKey
GXGLNUHZGXXOQI-UHFFFAOYSA-N
SMILES
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1
Aliases
BDBM50587917 (preferred) DC-PRC2in-01 (source_name) BDBM50587917 (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:BDBM50587917 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587917 Open - 10.7270/Q27H1PHB PMID: 34077206
PubChem CID15037469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061879/BDB061879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061879/BDB061879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061879/BDB061879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061879/BDB061879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061879/BDB061879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50587917 Kd 4560 nM Low DOI: 10.7270/Q27H1PHB
PMID: 34077206 		1