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1H-Indole-7-carboxylic acid

E3L062902
Internal ID: BDB062902
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062902/BDB062902.sdf
Basic Properties
Compound ID
E3L062902
Internal ID
BDB062902
Molecular formula
C9H7NO2
Molecular weight
161.160000
Exact mass
161.047678
XLogP
1.8661
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 1800000.00000000 nM
1 activity record(s) imported
InChIKey
IPDOBVFESNNYEE-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc2cc[nH]c12
Aliases
BDBM50607375 (preferred) 1H-Indole-7-carboxylic acid (source_name) BDBM50607375 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607375 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607375 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID74281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062902/BDB062902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062902/BDB062902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062902/BDB062902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062902/BDB062902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062902/BDB062902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607375 Kd 1800000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1