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BDBM32848

E3L001666
Internal ID: BDB001666
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001666/BDB001666.sdf
Basic Properties
Compound ID
E3L001666
Internal ID
BDB001666
Molecular formula
C16H18O3
Molecular weight
258.317000
Exact mass
258.125594
XLogP
3.4248
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 10036.00000000 nM
1 activity record(s) imported
InChIKey
WULVYUZAMHODCN-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1
Aliases
BDBM32848 (preferred) 5,5-Dimethyl-3-oxo-1-cyclohexenyl 4-methylbenzenecarboxylate (source_name) BDBM32848 (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:BDBM32848 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32848 Open - 10.7270/Q21G0JQS
PubChem CID1474654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001666/BDB001666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001666/BDB001666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001666/BDB001666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001666/BDB001666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001666/BDB001666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32848 IC50 10036 nM Low DOI: 10.7270/Q21G0JQS 1