< Back to small molecule database

BDBM45304

E3L002435
Internal ID: BDB002435
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002435/BDB002435.sdf
Basic Properties
Compound ID
E3L002435
Internal ID
BDB002435
Molecular formula
C23H27N7
Molecular weight
401.518000
Exact mass
401.232794
XLogP
3.4110
TPSA
64.6600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RCCZRXLNBCHYCR-UHFFFAOYSA-N
SMILES
Cc1nc2ccccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1
Aliases
BDBM45304 (preferred) 2-Methyl-1-[1-[(1-phenethyltetrazol-5-yl)methyl]-4-piperidyl]benzimidazole;hydrochloride (source_name) BDBM45304 (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:BDBM45304 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45304 Open - 10.7270/Q21G0JQS
PubChem CID650661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002435/BDB002435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002435/BDB002435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002435/BDB002435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002435/BDB002435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002435/BDB002435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45304 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1