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BDBM50428263

E3L055771
Internal ID: BDB055771
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055771/BDB055771.sdf
Basic Properties
Compound ID
E3L055771
Internal ID
BDB055771
Molecular formula
C20H22ClN3O3
Molecular weight
387.867000
Exact mass
387.134969
XLogP
3.1307
TPSA
61.8800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
ZWRKGBYBETUEKJ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2Cl)c1
Aliases
BDBM50428263 (preferred) Methyl 3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50428263 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428263 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428263 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID6456876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055771/BDB055771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055771/BDB055771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055771/BDB055771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055771/BDB055771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055771/BDB055771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428263 Kd 6600 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1