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BDBM22844

E3L000651
Internal ID: BDB000651
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000651/BDB000651.sdf
Basic Properties
Compound ID
E3L000651
Internal ID
BDB000651
Molecular formula
C18H12N2O4
Molecular weight
320.304000
Exact mass
320.079707
XLogP
1.4454
TPSA
74.7600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 1540.00000000 nM
1 activity record(s) imported
InChIKey
ZICIZFBOAQLOTF-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21
Aliases
BDBM22844 (preferred) 1-[2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22844 (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:BDBM22844 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22844 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3114312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000651/BDB000651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000651/BDB000651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000651/BDB000651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000651/BDB000651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000651/BDB000651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22844 Ki 1540 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1