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BDBM50627082

E3L063795
Internal ID: BDB063795
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063795/BDB063795.sdf
Basic Properties
Compound ID
E3L063795
Internal ID
BDB063795
Molecular formula
C27H28N2O5
Molecular weight
460.530000
Exact mass
460.199822
XLogP
3.6080
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
AWFONHWHPMHOEM-XPWALMASSA-N
SMILES
Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50627082 (preferred) cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (source_name) BDBM50627082 (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:BDBM50627082 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627082 Open - 10.1021/acs.jmedchem.3c00712 PMID: 37441735
PubChem CID145955936 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]2CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063795/BDB063795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063795/BDB063795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063795/BDB063795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063795/BDB063795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063795/BDB063795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50627082 IC50 750 nM Moderate DOI: 10.1021/acs.jmedchem.3c00712
PMID: 37441735 		1