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BDBM50542274

E3L060013
Internal ID: BDB060013
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060013/BDB060013.sdf
Basic Properties
Compound ID
E3L060013
Internal ID
BDB060013
Molecular formula
C22H26N2O5
Molecular weight
398.459000
Exact mass
398.184172
XLogP
2.1524
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
IOTCJAZBVIBCPM-FGTMMUONSA-N
SMILES
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)CCC1=O
Aliases
BDBM50542274 (preferred) cis-(1S,2R)-2-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (source_name) BDBM50542274 (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:BDBM50542274 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542274 Open - 10.1021/acs.jmedchem.9b01451 PMID: 32142281
PubChem CID145960115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)CCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060013/BDB060013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060013/BDB060013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060013/BDB060013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060013/BDB060013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060013/BDB060013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50542274 IC50 2000 nM Low DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1