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6-nitro-2-oxo-N-phenyl-2H-chromene-3-carboxamide

E3L000682
Internal ID: BDB000682
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000682/BDB000682.sdf
Basic Properties
Compound ID
E3L000682
Internal ID
BDB000682
Molecular formula
C16H10N2O5
Molecular weight
310.265000
Exact mass
310.058971
XLogP
2.9535
TPSA
102.4500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
NDMMIVPXGAPYKM-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
Aliases
BDBM23545 (preferred) 6-nitro-2-oxo-N-phenyl-2H-chromene-3-carboxamide (source_name) BDBM23545 (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:BDBM23545 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23545 Open - 10.1021/jm8002697 PMID: 18459730
PubChem CID739350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000682/BDB000682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000682/BDB000682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000682/BDB000682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000682/BDB000682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000682/BDB000682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23545 IC50 22000 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1