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5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

E3L000635
Internal ID: BDB000635
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000635/BDB000635.sdf
Basic Properties
Compound ID
E3L000635
Internal ID
BDB000635
Molecular formula
C10H9NO2
Molecular weight
175.187000
Exact mass
175.063329
XLogP
1.4382
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 84600.00000000 nM
1 activity record(s) imported
InChIKey
HFZSCCJTJGWTDZ-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2c(c1)C(=O)C(=O)N2
Aliases
BDBM22828 (preferred) 5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22828 (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:BDBM22828 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22828 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID38296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2c(c1)C(=O)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000635/BDB000635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000635/BDB000635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000635/BDB000635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000635/BDB000635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000635/BDB000635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22828 Ki 84600 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1