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BDBM45515

E3L002646
Internal ID: BDB002646
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002646/BDB002646.sdf
Basic Properties
Compound ID
E3L002646
Internal ID
BDB002646
Molecular formula
C13H11ClN4O
Molecular weight
274.711000
Exact mass
274.062139
XLogP
4.4016
TPSA
66.5400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MIIOTYGZBGESKG-UHFFFAOYSA-N
SMILES
Cc1ccc(CN=Nc2nc3ccc(Cl)cc3[nH]2)o1
Aliases
BDBM45515 (preferred) (6-chloro-1H-benzimidazol-2-yl)-[(5-methyl-2-furyl)methyleneamino]amine (source_name) BDBM45515 (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:BDBM45515 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45515 Open - 10.7270/Q21G0JQS
PubChem CID136494420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN=Nc2nc3ccc(Cl)cc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002646/BDB002646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002646/BDB002646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002646/BDB002646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002646/BDB002646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002646/BDB002646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45515 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1