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BDBM45691

E3L002821
Internal ID: BDB002821
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002821/BDB002821.sdf
Basic Properties
Compound ID
E3L002821
Internal ID
BDB002821
Molecular formula
C22H19N3O2
Molecular weight
357.413000
Exact mass
357.147727
XLogP
4.3949
TPSA
67.1500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BICCDARBUKIKMR-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1
Aliases
BDBM45691 (preferred) 4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid (source_name) BDBM45691 (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:BDBM45691 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45691 Open - 10.7270/Q21G0JQS
PubChem CID1097871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002821/BDB002821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002821/BDB002821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002821/BDB002821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002821/BDB002821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002821/BDB002821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45691 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1