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BDBM304854

E3L013522
Internal ID: BDB013522
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013522/BDB013522.sdf
Basic Properties
Compound ID
E3L013522
Internal ID
BDB013522
Molecular formula
C29H33NO5S
Molecular weight
507.652000
Exact mass
507.207944
XLogP
5.4663
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
BBAQYZLFACJTEU-UFUCKMQHSA-N
SMILES
Cc1ccccc1CCC(CC(=O)O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Aliases
BDBM304854 (preferred) 3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)-5-(o-tolyl)pentanoic acid (source_name) BDBM304854 (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:BDBM304854 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304854 Open - 10.7270/Q25X2C17
PubChem CID118170697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CCC(CC(=O)O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013522/BDB013522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013522/BDB013522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013522/BDB013522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013522/BDB013522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013522/BDB013522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304854 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 2 source records