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BDBM50149895

E3L046774
Internal ID: BDB046774
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB046774/BDB046774.sdf
Basic Properties
Compound ID
E3L046774
Internal ID
BDB046774
Molecular formula
C23H30BrN3O3
Molecular weight
476.415000
Exact mass
475.147054
XLogP
3.9980
TPSA
74.4300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
FADJTYGNEWCCFM-UHFFFAOYSA-N
SMILES
CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM50149895 (preferred) 5-Bromo-N-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide (source_name) BDBM50149895 (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:BDBM50149895 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50149895 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50149895 Open - 10.1021/acsmedchemlett.7b00437 PMID: 29456795
PubChem CID66576790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046774/BDB046774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046774/BDB046774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046774/BDB046774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046774/BDB046774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046774/BDB046774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50149895 IC50 20 nM High DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM50149895 IC50 20 nM High DOI: 10.1021/acsmedchemlett.7b00437
PMID: 29456795 		1