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BDBM45723

E3L002853
Internal ID: BDB002853
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002853/BDB002853.sdf
Basic Properties
Compound ID
E3L002853
Internal ID
BDB002853
Molecular formula
C15H9Cl3N4O2
Molecular weight
383.622000
Exact mass
381.979109
XLogP
3.6402
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IZVSJOKEMOEGPB-UHFFFAOYSA-N
SMILES
O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12
Aliases
BDBM45723 (preferred) 4-keto-N''-(2,4,6-trichlorophenyl)-3H-phthalazine-1-carbohydrazide (source_name) BDBM45723 (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:BDBM45723 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45723 Open - 10.7270/Q21G0JQS
PubChem CID2457524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002853/BDB002853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002853/BDB002853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002853/BDB002853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002853/BDB002853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002853/BDB002853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45723 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1