< Back to small molecule database

1-[(4-Bromoanilino)methyl]indole-2,3-dione

E3L000612
Internal ID: BDB000612
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000612/BDB000612.sdf
Basic Properties
Compound ID
E3L000612
Internal ID
BDB000612
Molecular formula
C15H11BrN2O2
Molecular weight
331.169000
Exact mass
330.000390
XLogP
3.0480
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
ZAQVKSRGAWOLLX-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(CNc2ccc(Br)cc2)c2ccccc21
Aliases
BDBM22805 (preferred) 1-[(4-Bromoanilino)methyl]indole-2,3-dione (source_name) BDBM22805 (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:BDBM22805 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22805 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID4338240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(CNc2ccc(Br)cc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000612/BDB000612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000612/BDB000612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000612/BDB000612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000612/BDB000612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000612/BDB000612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22805 Ki 170 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1