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BDBM33435

E3L001745
Internal ID: BDB001745
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001745/BDB001745.sdf
Basic Properties
Compound ID
E3L001745
Internal ID
BDB001745
Molecular formula
C16H13ClN4O2
Molecular weight
328.759000
Exact mass
328.072703
XLogP
2.8778
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5407.00000000 nM
3 activity record(s) imported
InChIKey
DBMRKGDJNJUXND-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
Aliases
BDBM33435 (preferred) 3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33435 (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:BDBM33435 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33435 Open - 10.7270/Q2PV6HQB; 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID975143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001745/BDB001745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001745/BDB001745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001745/BDB001745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001745/BDB001745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001745/BDB001745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33435 IC50 7645 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33435 IC50 5407 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33435 IC50 5407 nM Low DOI: 10.7270/Q2PV6HQB 1