< Back to small molecule database

N-[(2,4-dichlorophenyl)methyl]-1-phenyltetrazol-5-amine

E3L002636
Internal ID: BDB002636
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002636/BDB002636.sdf
Basic Properties
Compound ID
E3L002636
Internal ID
BDB002636
Molecular formula
C14H11Cl2N5
Molecular weight
320.183000
Exact mass
319.039151
XLogP
3.5812
TPSA
55.6300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SGEHVLXNVNBLRX-UHFFFAOYSA-N
SMILES
Clc1ccc(CNc2nnnn2-c2ccccc2)c(Cl)c1
Aliases
BDBM45505 (preferred) N-[(2,4-dichlorophenyl)methyl]-1-phenyltetrazol-5-amine (source_name) BDBM45505 (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:BDBM45505 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45505 Open - 10.7270/Q21G0JQS
PubChem CID2537679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(CNc2nnnn2-c2ccccc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002636/BDB002636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002636/BDB002636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002636/BDB002636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002636/BDB002636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002636/BDB002636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45505 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1