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BDBM669908

E3L033656
Internal ID: BDB033656
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033656/BDB033656.sdf
Basic Properties
Compound ID
E3L033656
Internal ID
BDB033656
Molecular formula
C25H27NO5S2
Molecular weight
485.627000
Exact mass
485.133065
XLogP
5.0250
TPSA
83.9100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
QAAHCJFANWDTNJ-VQCQRNETSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cccs3)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669908 (preferred) Production of 3-(3-{[(R)-4-ethyl-1,1-dioxide-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl]methyl}-4-methylphenyl)-3-(thiophen-2-yl)propanoic acid (source_name) BDBM669908 (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:BDBM669908 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669908 Open - 10.7270/Q2X352RM
PubChem CID155466618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cccs3)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033656/BDB033656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033656/BDB033656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033656/BDB033656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033656/BDB033656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033656/BDB033656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669908 IC50 28 nM High DOI: 10.7270/Q2X352RM 1