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phenyl 6-(chloromethyl)-2-oxo-2H-chromene-3-carboxylate

E3L000693
Internal ID: BDB000693
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000693/BDB000693.sdf
Basic Properties
Compound ID
E3L000693
Internal ID
BDB000693
Molecular formula
C17H11ClO4
Molecular weight
314.724000
Exact mass
314.034587
XLogP
3.7510
TPSA
56.5100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VLAVQNSKKDLVGI-UHFFFAOYSA-N
SMILES
O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
Aliases
BDBM23563 (preferred) phenyl 6-(chloromethyl)-2-oxo-2H-chromene-3-carboxylate (source_name) BDBM23563 (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:BDBM23563 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23563 Open - 10.1021/jm8002697 PMID: 18459730
PubChem CID402499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000693/BDB000693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000693/BDB000693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000693/BDB000693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000693/BDB000693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000693/BDB000693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23563 IC50 >50000 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1