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1-Naphthylamine

E3L050921
Internal ID: BDB050921
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB050921/BDB050921.sdf
Basic Properties
Compound ID
E3L050921
Internal ID
BDB050921
Molecular formula
C10H9N
Molecular weight
143.189000
Exact mass
143.073499
XLogP
2.4220
TPSA
26.0200
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
Kd unknown 1200000.00000000 nM
1 activity record(s) imported
InChIKey
RUFPHBVGCFYCNW-UHFFFAOYSA-N
SMILES
Nc1cccc2ccccc12
Aliases
BDBM50282489 (preferred) 1-Naphthylamine (source_name) BDBM50282489 (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:BDBM50282489 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282489 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID8640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050921/BDB050921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050921/BDB050921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050921/BDB050921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050921/BDB050921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050921/BDB050921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50282489 Kd 1200000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1