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BDBM50287276

E3L051039
Internal ID: BDB051039
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB051039/BDB051039.sdf
Basic Properties
Compound ID
E3L051039
Internal ID
BDB051039
Molecular formula
C25H28F3N3O4
Molecular weight
491.510000
Exact mass
491.203191
XLogP
4.6920
TPSA
87.5700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4.60000000 nM
2 activity record(s) imported
InChIKey
JFONWYWBVOYASL-UHFFFAOYSA-N
SMILES
CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM50287276 (preferred) 6-[ethyl(oxan-4-yl)amino]-5-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-1-benzofuran-4-carboxamide (source_name) BDBM50287276 (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:BDBM50287276 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287276 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287276 Open - 10.1021/acsmedchemlett.7b00437 PMID: 29456795
PubChem CID145962295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051039/BDB051039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051039/BDB051039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051039/BDB051039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051039/BDB051039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051039/BDB051039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM50287276 IC50 4.6 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50287276 IC50 4.6 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1