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2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid

E3L000598
Internal ID: BDB000598
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000598/BDB000598.sdf
Basic Properties
Compound ID
E3L000598
Internal ID
BDB000598
Molecular formula
C10H7NO4
Molecular weight
205.169000
Exact mass
205.037508
XLogP
0.3005
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KYAMYNWIAQNFEG-UHFFFAOYSA-N
SMILES
O=C(O)CN1C(=O)C(=O)c2ccccc21
Aliases
BDBM22791 (preferred) 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid (source_name) BDBM22791 (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:BDBM22791 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22791 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID43402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000598/BDB000598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000598/BDB000598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000598/BDB000598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000598/BDB000598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000598/BDB000598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22791 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1