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4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-furoate

E3L001767
Internal ID: BDB001767
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001767/BDB001767.sdf
Basic Properties
Compound ID
E3L001767
Internal ID
BDB001767
Molecular formula
C16H12O5
Molecular weight
284.267000
Exact mass
284.068473
XLogP
3.2220
TPSA
69.6500
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FLDPNZDDXLRGPI-UHFFFAOYSA-N
SMILES
Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1
Aliases
BDBM33457 (preferred) 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-furoate (source_name) BDBM33457 (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:BDBM33457 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33457 Open - 10.7270/Q2PV6HQB
PubChem CID1249798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001767/BDB001767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001767/BDB001767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001767/BDB001767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001767/BDB001767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001767/BDB001767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33457 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1