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BDBM50200460

E3L048394
Internal ID: BDB048394
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB048394/BDB048394.sdf
Basic Properties
Compound ID
E3L048394
Internal ID
BDB048394
Molecular formula
C27H30N2O4
Molecular weight
446.547000
Exact mass
446.220557
XLogP
3.9678
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
YTUXAQFRBNUADX-TZRRMPRUSA-N
SMILES
Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O
Aliases
BDBM50200460 (preferred) (1s,2r)-2-{[(1s)-5-Methyl-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid (source_name) BDBM50200460 (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:BDBM50200460 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200460 Open - 10.1021/acs.jmedchem.6b00586 PMID: 27690435
PubChem CID72771092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048394/BDB048394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048394/BDB048394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048394/BDB048394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048394/BDB048394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048394/BDB048394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50200460 IC50 750 nM Moderate DOI: 10.1021/acs.jmedchem.6b00586
PMID: 27690435 		1