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BDBM420319

E3L017736
Internal ID: BDB017736
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB017736/BDB017736.sdf
Basic Properties
Compound ID
E3L017736
Internal ID
BDB017736
Molecular formula
C19H24ClN3O3
Molecular weight
377.872000
Exact mass
377.150619
XLogP
2.6763
TPSA
94.2200
HBA / HBD
4 / 4
Rotatable bonds
6
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
ACFSELABMAJBKA-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc(Cl)cc(NC(C)CO)c2C)c(=O)[nH]1
Aliases
BDBM420319 (preferred) 5-chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-((1-hydroxypropan-2-yl)amino)-2-methylbenzamide (source_name) BDBM420319 (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:BDBM420319 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM420319 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM420319 Open - 10.7270/Q2M61NMK
PubChem CID89905794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc(Cl)cc(NC(C)CO)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017736/BDB017736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017736/BDB017736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017736/BDB017736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017736/BDB017736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017736/BDB017736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM420319 IC50 1000 nM Moderate DOI: 10.7270/Q2M61NMK 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM420319 IC50 1000 nM Moderate DOI: 10.7270/Q2M61NMK 1