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BDBM50287119

E3L051037
Internal ID: BDB051037
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB051037/BDB051037.sdf
Basic Properties
Compound ID
E3L051037
Internal ID
BDB051037
Molecular formula
C32H44N4O4
Molecular weight
548.728000
Exact mass
548.336256
XLogP
5.0448
TPSA
90.8100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 6.10000000 nM
2 activity record(s) imported
InChIKey
RNOUJORPHZOBFA-UHFFFAOYSA-N
SMILES
CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
Aliases
BDBM50287119 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-carboxamide (source_name) BDBM50287119 (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:BDBM50287119 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50287119 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287119 Open - 10.1021/acsmedchemlett.7b00437 PMID: 29456795
PubChem CID145954657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051037/BDB051037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051037/BDB051037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051037/BDB051037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051037/BDB051037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051037/BDB051037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM50287119 IC50 6.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50287119 IC50 6.1 nM Very high DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1