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BDBM304823

E3L013493
Internal ID: BDB013493
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013493/BDB013493.sdf
Basic Properties
Compound ID
E3L013493
Internal ID
BDB013493
Molecular formula
C24H28N4O5S
Molecular weight
484.578000
Exact mass
484.178041
XLogP
3.2760
TPSA
125.4800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
CHDWDCOIXZPZNY-DUSLRRAJSA-N
SMILES
Cc1ccc(C(CCc2c[nH]nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
Aliases
BDBM304823 (preferred) 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(2H-triazol-4-yl)pentanoic acid (source_name) BDBM304823 (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:BDBM304823 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304823 Open - 10.7270/Q25X2C17
PubChem CID118170630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CCc2c[nH]nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013493/BDB013493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013493/BDB013493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013493/BDB013493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013493/BDB013493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013493/BDB013493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304823 IC50 55 nM High DOI: 10.7270/Q25X2C17 1