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BDBM22800

E3L000607
Internal ID: BDB000607
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000607/BDB000607.sdf
Basic Properties
Compound ID
E3L000607
Internal ID
BDB000607
Molecular formula
C19H20N2O2
Molecular weight
308.381000
Exact mass
308.152478
XLogP
3.5830
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 610.00000000 nM
1 activity record(s) imported
InChIKey
CUJLSJKIJGUGKA-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
Aliases
BDBM22800 (preferred) 1-{[(4-tert-butylphenyl)amino]methyl}-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22800 (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:BDBM22800 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22800 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID2731902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000607/BDB000607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000607/BDB000607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000607/BDB000607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000607/BDB000607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000607/BDB000607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22800 Ki 610 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1