< Back to small molecule database

BDBM50593803

E3L062060
Internal ID: BDB062060
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062060/BDB062060.sdf
Basic Properties
Compound ID
E3L062060
Internal ID
BDB062060
Molecular formula
C31H30N2O9S2
Molecular weight
638.720000
Exact mass
638.139273
XLogP
4.4422
TPSA
158.5900
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
LLTUWAURQHDLMT-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccccc3)c2)cc1
Aliases
BDBM50593803 (preferred) 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid (source_name) BDBM50593803 (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:BDBM50593803 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593803 Open - 10.7270/Q2F193RH PMID: 35462166
PubChem CID168288361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062060/BDB062060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062060/BDB062060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062060/BDB062060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062060/BDB062060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062060/BDB062060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50593803 IC50 450 nM Moderate DOI: 10.7270/Q2F193RH
PMID: 35462166 		1