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Gidazepam

E3L002818
Internal ID: BDB002818
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002818/BDB002818.sdf
Basic Properties
Compound ID
E3L002818
Internal ID
BDB002818
Molecular formula
C17H15BrN4O2
Molecular weight
387.237000
Exact mass
386.037838
XLogP
1.6230
TPSA
87.7900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XLGCMZLSEXRBSG-UHFFFAOYSA-N
SMILES
NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
Aliases
BDBM45688 (preferred) Gidazepam (source_name) BDBM45688 (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:BDBM45688 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45688 Open - 10.7270/Q21G0JQS
PubChem CID121919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002818/BDB002818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002818/BDB002818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002818/BDB002818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002818/BDB002818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002818/BDB002818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45688 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1