< Back to small molecule database

BDBM50542273

E3L060012
Internal ID: BDB060012
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060012/BDB060012.sdf
Basic Properties
Compound ID
E3L060012
Internal ID
BDB060012
Molecular formula
C25H24N2O5
Molecular weight
432.476000
Exact mass
432.168522
XLogP
2.9095
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
VLYHLCQLLVPWJM-QHAWAJNXSA-N
SMILES
O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50542273 (preferred) cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid (source_name) BDBM50542273 (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:BDBM50542273 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542273 Open - 10.7270/Q28056T7; 10.1021/acs.jmedchem.9b01451 PMID: 36490325; 32142281
PubChem CID145958345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060012/BDB060012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060012/BDB060012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060012/BDB060012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060012/BDB060012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060012/BDB060012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50542273 IC50 2300 nM Low DOI: 10.7270/Q28056T7
PMID: 36490325 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50542273 IC50 2200 nM Low DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1