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5-Bromo-1-(2-methyl-2-propen-1-yl)-1H-indole-2,3-dione

E3L000625
Internal ID: BDB000625
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000625/BDB000625.sdf
Basic Properties
Compound ID
E3L000625
Internal ID
BDB000625
Molecular formula
C12H10BrNO2
Molecular weight
280.121000
Exact mass
278.989491
XLogP
2.5545
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
RUGKDKWVOXRCGI-UHFFFAOYSA-N
SMILES
C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
Aliases
BDBM22818 (preferred) 5-Bromo-1-(2-methyl-2-propen-1-yl)-1H-indole-2,3-dione (source_name) BDBM22818 (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:BDBM22818 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22818 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID1755771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000625/BDB000625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000625/BDB000625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000625/BDB000625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000625/BDB000625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000625/BDB000625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22818 Ki 280 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1