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BDBM50540619

E3L059950
Internal ID: BDB059950
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059950/BDB059950.sdf
Basic Properties
Compound ID
E3L059950
Internal ID
BDB059950
Molecular formula
C26H26N2O7
Molecular weight
478.501000
Exact mass
478.174001
XLogP
1.8905
TPSA
124.4500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3102.00000000 nM
1 activity record(s) imported
InChIKey
BAJHKNYLTRBBRP-QHAWAJNXSA-N
SMILES
O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50540619 (preferred) cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxylic acid (source_name) BDBM50540619 (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:BDBM50540619 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540619 Open - 10.1021/acsmedchemlett.9b00594 PMID: 32435379
PubChem CID156021956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059950/BDB059950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059950/BDB059950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059950/BDB059950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059950/BDB059950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059950/BDB059950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50540619 IC50 3102 nM Low DOI: 10.1021/acsmedchemlett.9b00594
PMID: 32435379 		1