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1-Cyclohexylbenzodiazole-5-carboxylic acid

E3L046500
Internal ID: BDB046500
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB046500/BDB046500.sdf
Basic Properties
Compound ID
E3L046500
Internal ID
BDB046500
Molecular formula
C14H16N2O2
Molecular weight
244.294000
Exact mass
244.121178
XLogP
3.2397
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Kd > 20000000.00000000 nM
1 activity record(s) imported
InChIKey
VDTQDVBTYFQIPB-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)ncn2C1CCCCC1
Aliases
BDBM50137497 (preferred) 1-Cyclohexylbenzodiazole-5-carboxylic acid (source_name) BDBM50137497 (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:BDBM50137497 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137497 Open - 10.7270/Q2KD22XQ PMID: 34928151
PubChem CID513903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)ncn2C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046500/BDB046500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046500/BDB046500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046500/BDB046500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046500/BDB046500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046500/BDB046500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50137497 Kd >20000000 nM Low DOI: 10.7270/Q2KD22XQ
PMID: 34928151 		1