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N-(3-Aminopropyl)morpholine

E3L062907
Internal ID: BDB062907
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062907/BDB062907.sdf
Basic Properties
Compound ID
E3L062907
Internal ID
BDB062907
Molecular formula
C7H16N2O
Molecular weight
144.218000
Exact mass
144.126263
XLogP
-0.3326
TPSA
38.4900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
10 / 1
Activity summary
Kd unknown 300000.00000000 nM
1 activity record(s) imported
InChIKey
UIKUBYKUYUSRSM-UHFFFAOYSA-N
SMILES
NCCCN1CCOCC1
Aliases
BDBM50607380 (preferred) N-(3-Aminopropyl)morpholine (source_name) BDBM50607380 (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:BDBM50607380 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607380 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID61055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062907/BDB062907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062907/BDB062907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062907/BDB062907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062907/BDB062907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062907/BDB062907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607380 Kd 300000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1