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BDBM50540631

E3L059962
Internal ID: BDB059962
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059962/BDB059962.sdf
Basic Properties
Compound ID
E3L059962
Internal ID
BDB059962
Molecular formula
C29H28N2O6
Molecular weight
500.551000
Exact mass
500.194737
XLogP
2.6434
TPSA
115.2200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 254.00000000 nM
1 activity record(s) imported
InChIKey
CHYUPAFTXJXIDA-DSNGMDLFSA-N
SMILES
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(C#CCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50540631 (preferred) cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (source_name) BDBM50540631 (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:BDBM50540631 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540631 Open - 10.1021/acsmedchemlett.9b00594 PMID: 32435379
PubChem CID156014086 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)N1CCc2c(C#CCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059962/BDB059962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059962/BDB059962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059962/BDB059962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059962/BDB059962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059962/BDB059962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50540631 IC50 254 nM Moderate DOI: 10.1021/acsmedchemlett.9b00594
PMID: 32435379 		1