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1-Benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one

E3L001642
Internal ID: BDB001642
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001642/BDB001642.sdf
Basic Properties
Compound ID
E3L001642
Internal ID
BDB001642
Molecular formula
C17H18N2O2
Molecular weight
282.343000
Exact mass
282.136828
XLogP
3.0351
TPSA
51.9600
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2991.00000000 nM
2 activity record(s) imported
InChIKey
CEUZPNLOWRYWGA-UHFFFAOYSA-N
SMILES
Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
Aliases
BDBM32794 (preferred) 1-Benzoyl-3,6,6-trimethyl-5,7-dihydroindazol-4-one (source_name) BDBM32794 (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:BDBM32794 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32794 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID749826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001642/BDB001642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001642/BDB001642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001642/BDB001642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001642/BDB001642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001642/BDB001642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32794 IC50 2991 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32794 IC50 2991 nM Low DOI: 10.7270/Q2BC3WZZ 1