< Back to small molecule database

1,1'-Binaphthyl-2,2'-dicarboxylic acid

E3L055763
Internal ID: BDB055763
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055763/BDB055763.sdf
Basic Properties
Compound ID
E3L055763
Internal ID
BDB055763
Molecular formula
C22H14O4
Molecular weight
342.350000
Exact mass
342.089209
XLogP
5.0564
TPSA
74.6000
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
YDZNRNHKJQTGCG-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12
Aliases
BDBM50428255 (preferred) 1,1'-Binaphthyl-2,2'-dicarboxylic acid (source_name) BDBM50428255 (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:BDBM50428255 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428255 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID2810167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055763/BDB055763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055763/BDB055763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055763/BDB055763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055763/BDB055763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055763/BDB055763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428255 IC50 6000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1