< Back to small molecule database

BDBM32847

E3L001665
Internal ID: BDB001665
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001665/BDB001665.sdf
Basic Properties
Compound ID
E3L001665
Internal ID
BDB001665
Molecular formula
C15H15ClO3
Molecular weight
278.735000
Exact mass
278.070972
XLogP
3.7698
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 15544.00000000 nM
1 activity record(s) imported
InChIKey
KKORKSCDUXGMSV-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1
Aliases
BDBM32847 (preferred) 5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-chlorobenzenecarboxylate (source_name) BDBM32847 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32847 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32847 Open - 10.7270/Q21G0JQS
PubChem CID2732003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001665/BDB001665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001665/BDB001665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001665/BDB001665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001665/BDB001665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001665/BDB001665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32847 IC50 15544 nM Low DOI: 10.7270/Q21G0JQS 1