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p-(2-(Dimethylamino)ethoxy)benzylamine

E3L062849
Internal ID: BDB062849
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062849/BDB062849.sdf
Basic Properties
Compound ID
E3L062849
Internal ID
BDB062849
Molecular formula
C11H18N2O
Molecular weight
194.278000
Exact mass
194.141913
XLogP
1.0857
TPSA
38.4900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
14 / 1
Activity summary
Kd unknown 1200000.00000000 nM
2 activity record(s) imported
InChIKey
OBHPRQNPNGQGCK-UHFFFAOYSA-N
SMILES
CN(C)CCOc1ccc(CN)cc1
Aliases
BDBM50607322 (preferred) p-(2-(Dimethylamino)ethoxy)benzylamine (source_name) BDBM50607322 (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:BDBM50607322 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607322 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID88349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1ccc(CN)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062849/BDB062849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062849/BDB062849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062849/BDB062849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062849/BDB062849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062849/BDB062849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607322 Kd 1200000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607322 Ki 3300000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1