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[(3-bromobenzylidene)amino]-(2H-tetrazol-5-yl)amine

E3L001682
Internal ID: BDB001682
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001682/BDB001682.sdf
Basic Properties
Compound ID
E3L001682
Internal ID
BDB001682
Molecular formula
C8H7BrN6
Molecular weight
267.090000
Exact mass
265.991556
XLogP
2.2461
TPSA
79.1800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CZUCEPOYFZUVCI-UHFFFAOYSA-N
SMILES
Brc1cccc(CN=Nc2nnn[nH]2)c1
Aliases
BDBM32923 (preferred) [(3-bromobenzylidene)amino]-(2H-tetrazol-5-yl)amine (source_name) BDBM32923 (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:BDBM32923 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32923 Open - 10.7270/Q21G0JQS
PubChem CID136663858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cccc(CN=Nc2nnn[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001682/BDB001682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001682/BDB001682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001682/BDB001682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001682/BDB001682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001682/BDB001682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32923 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1