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BDBM43833

E3L002297
Internal ID: BDB002297
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002297/BDB002297.sdf
Basic Properties
Compound ID
E3L002297
Internal ID
BDB002297
Molecular formula
C15H18N2O3
Molecular weight
274.320000
Exact mass
274.131742
XLogP
1.8996
TPSA
78.4300
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KFDZBIOHUZHVNU-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1
Aliases
BDBM43833 (preferred) N'-(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)-2-hydroxybenzohydrazide (source_name) BDBM43833 (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:BDBM43833 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43833 Open - 10.7270/Q21G0JQS
PubChem CID749340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002297/BDB002297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002297/BDB002297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002297/BDB002297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002297/BDB002297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002297/BDB002297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM43833 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1