< Back to small molecule database

BDBM415694

E3L017530
Internal ID: BDB017530
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017530/BDB017530.sdf
Basic Properties
Compound ID
E3L017530
Internal ID
BDB017530
Molecular formula
C29H27NO10S
Molecular weight
581.599000
Exact mass
581.135567
XLogP
4.3502
TPSA
148.9000
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 640.00000000 nM
1 activity record(s) imported
InChIKey
XLUSKTXXBQNSSG-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(OC)c1
Aliases
BDBM415694 (preferred) 2-[4-[Carboxymethyl-(2,4,6-trimethoxyphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid (source_name) BDBM415694 (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:BDBM415694 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415694 Open - 10.7270/Q25D8V7T
PubChem CID154584173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017530/BDB017530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017530/BDB017530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017530/BDB017530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017530/BDB017530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017530/BDB017530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415694 IC50 640 nM Moderate DOI: 10.7270/Q25D8V7T 1