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Furan-2-carboxylic acid 3-tetrazol-1-yl-phenyl ester

E3L001613
Internal ID: BDB001613
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001613/BDB001613.sdf
Basic Properties
Compound ID
E3L001613
Internal ID
BDB001613
Molecular formula
C12H8N4O3
Molecular weight
256.221000
Exact mass
256.059640
XLogP
1.4745
TPSA
83.0400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 12371.00000000 nM
1 activity record(s) imported
InChIKey
UPEYSALMABSIQR-UHFFFAOYSA-N
SMILES
O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1
Aliases
BDBM32695 (preferred) Furan-2-carboxylic acid 3-tetrazol-1-yl-phenyl ester (source_name) BDBM32695 (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:BDBM32695 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32695 Open - 10.7270/Q2PV6HQB
PubChem CID856198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001613/BDB001613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001613/BDB001613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001613/BDB001613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001613/BDB001613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001613/BDB001613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32695 IC50 12371 nM Low DOI: 10.7270/Q2PV6HQB 1