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BDBM50605860

E3L062760
Internal ID: BDB062760
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062760/BDB062760.sdf
Basic Properties
Compound ID
E3L062760
Internal ID
BDB062760
Molecular formula
C27H30N2O11S2
Molecular weight
622.674000
Exact mass
622.129102
XLogP
3.0524
TPSA
177.0500
HBA / HBD
9 / 2
Rotatable bonds
15
Heavy atoms / rings
42 / 3
Activity summary
Kd unknown 638.00000000 nM
2 activity record(s) imported
InChIKey
ONYUZXFTGVVTRN-UHFFFAOYSA-N
SMILES
CCCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1
Aliases
BDBM50605860 (preferred) 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-propoxyanilino]acetic acid (source_name) BDBM50605860 (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:BDBM50605860 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605860 Open - 10.7270/Q2T157QM PMID: 35549469
PubChem CID168272990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062760/BDB062760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062760/BDB062760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062760/BDB062760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062760/BDB062760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062760/BDB062760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50605860 IC50 1190 nM Low DOI: 10.7270/Q2T157QM
PMID: 35549469 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50605860 Kd 638 nM Moderate DOI: 10.7270/Q2T157QM
PMID: 35549469 		1