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BDBM45568

E3L002698
Internal ID: BDB002698
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002698/BDB002698.sdf
Basic Properties
Compound ID
E3L002698
Internal ID
BDB002698
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 8106.00000000 nM
1 activity record(s) imported
InChIKey
QTWBBGDOWWLJBD-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1
Aliases
BDBM45568 (preferred) 1-(2-chlorobenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine (source_name) BDBM45568 (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:BDBM45568 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45568 Open - 10.7270/Q21G0JQS
PubChem CID753286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002698/BDB002698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002698/BDB002698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002698/BDB002698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002698/BDB002698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002698/BDB002698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45568 IC50 8106 nM Low DOI: 10.7270/Q21G0JQS 1