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BDBM32930

E3L001684
Internal ID: BDB001684
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001684/BDB001684.sdf
Basic Properties
Compound ID
E3L001684
Internal ID
BDB001684
Molecular formula
C15H11ClN4O3
Molecular weight
330.731000
Exact mass
330.051968
XLogP
3.7499
TPSA
100.9200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QGFAAZRVTUPHHG-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1
Aliases
BDBM32930 (preferred) N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide (source_name) BDBM32930 (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:BDBM32930 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32930 Open - 10.7270/Q21G0JQS
PubChem CID135416829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001684/BDB001684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001684/BDB001684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001684/BDB001684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001684/BDB001684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001684/BDB001684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32930 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1