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BDBM33436

E3L001746
Internal ID: BDB001746
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001746/BDB001746.sdf
Basic Properties
Compound ID
E3L001746
Internal ID
BDB001746
Molecular formula
C14H12N4O3
Molecular weight
284.275000
Exact mass
284.090940
XLogP
1.8174
TPSA
96.1700
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2481.00000000 nM
2 activity record(s) imported
InChIKey
BGOHEHPDIIPCBT-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N
Aliases
BDBM33436 (preferred) 3-(2-furyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33436 (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:BDBM33436 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33436 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID969710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001746/BDB001746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001746/BDB001746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001746/BDB001746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001746/BDB001746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001746/BDB001746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33436 IC50 2481 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33436 IC50 2481 nM Low DOI: 10.7270/Q2PV6HQB 1