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2-(Cyclohexylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

E3L061220
Internal ID: BDB061220
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061220/BDB061220.sdf
Basic Properties
Compound ID
E3L061220
Internal ID
BDB061220
Molecular formula
C16H21NO
Molecular weight
243.350000
Exact mass
243.162314
XLogP
3.1516
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 420000.00000000 nM
1 activity record(s) imported
InChIKey
FICYXOJLBPZQGF-UHFFFAOYSA-N
SMILES
O=C(C1CCCCC1)N1CCc2ccccc2C1
Aliases
BDBM50575974 (preferred) 2-(Cyclohexylcarbonyl)-1,2,3,4-tetrahydroisoquinoline (source_name) BDBM50575974 (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:BDBM50575974 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575974 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID798582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CCCCC1)N1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061220/BDB061220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061220/BDB061220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061220/BDB061220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061220/BDB061220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061220/BDB061220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575974 Kd 420000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1