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3-(2,3-Dihydro-1H-indol-1-yl)propanoic acid

E3L003034
Internal ID: BDB003034
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003034/BDB003034.sdf
Basic Properties
Compound ID
E3L003034
Internal ID
BDB003034
Molecular formula
C11H13NO2
Molecular weight
191.230000
Exact mass
191.094629
XLogP
1.5238
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QDQAXSGZAIUCQW-UHFFFAOYSA-N
SMILES
O=C(O)CCN1CCc2ccccc21
Aliases
BDBM59335 (preferred) 3-(2,3-Dihydro-1H-indol-1-yl)propanoic acid (source_name) BDBM59335 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59335 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59335 Open - 10.7270/Q2HD7T4S
PubChem CID647211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003034/BDB003034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003034/BDB003034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003034/BDB003034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003034/BDB003034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003034/BDB003034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59335 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1