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BDBM40352

E3L002019
Internal ID: BDB002019
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002019/BDB002019.sdf
Basic Properties
Compound ID
E3L002019
Internal ID
BDB002019
Molecular formula
C14H14ClNO3
Molecular weight
279.723000
Exact mass
279.066221
XLogP
3.2307
TPSA
52.3300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XCLSPNCGCOYKEW-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1
Aliases
BDBM40352 (preferred) (3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-(4-chlorophenyl)acetate (source_name) BDBM40352 (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:BDBM40352 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40352 Open - 10.7270/Q2BC3WZZ
PubChem CID2433558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002019/BDB002019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002019/BDB002019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002019/BDB002019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002019/BDB002019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002019/BDB002019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40352 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1