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5-Amino-2-methylindole

E3L044741
Internal ID: BDB044741
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB044741/BDB044741.sdf
Basic Properties
Compound ID
E3L044741
Internal ID
BDB044741
Molecular formula
C9H10N2
Molecular weight
146.193000
Exact mass
146.084398
XLogP
2.0585
TPSA
41.8100
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
Kd unknown 84000.00000000 nM
1 activity record(s) imported
InChIKey
JQULCCZIXYRBSE-UHFFFAOYSA-N
SMILES
Cc1cc2cc(N)ccc2[nH]1
Aliases
BDBM50037813 (preferred) 5-Amino-2-methylindole (source_name) BDBM50037813 (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:BDBM50037813 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50037813 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2733992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(N)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044741/BDB044741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044741/BDB044741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044741/BDB044741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044741/BDB044741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044741/BDB044741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50037813 Kd 84000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1