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BDBM23557

E3L000689
Internal ID: BDB000689
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000689/BDB000689.sdf
Basic Properties
Compound ID
E3L000689
Internal ID
BDB000689
Molecular formula
C17H12ClNO3
Molecular weight
313.740000
Exact mass
313.050571
XLogP
4.0071
TPSA
59.3100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 34000.00000000 nM
1 activity record(s) imported
InChIKey
KLSTVAQJRQHMEW-UHFFFAOYSA-N
SMILES
Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
Aliases
BDBM23557 (preferred) N-(4-chlorophenyl)-6-methyl-2-oxo-2H-chromene-3-carboxamide (source_name) BDBM23557 (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:BDBM23557 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23557 Open - 10.1021/jm8002697 PMID: 18459730
PubChem CID24860444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000689/BDB000689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000689/BDB000689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000689/BDB000689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000689/BDB000689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000689/BDB000689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23557 IC50 34000 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1