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BDBM22806

E3L000613
Internal ID: BDB000613
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000613/BDB000613.sdf
Basic Properties
Compound ID
E3L000613
Internal ID
BDB000613
Molecular formula
C16H12N2O4
Molecular weight
296.282000
Exact mass
296.079707
XLogP
1.5602
TPSA
86.7100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AKBZVUUQHVAIOA-UHFFFAOYSA-N
SMILES
O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(O)cc1
Aliases
BDBM22806 (preferred) 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-N-(4-hydroxyphenyl)acetamide (source_name) BDBM22806 (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:BDBM22806 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22806 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3329233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000613/BDB000613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000613/BDB000613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000613/BDB000613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000613/BDB000613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000613/BDB000613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22806 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1