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BDBM50605862

E3L062762
Internal ID: BDB062762
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062762/BDB062762.sdf
Basic Properties
Compound ID
E3L062762
Internal ID
BDB062762
Molecular formula
C24H24N2O11S2
Molecular weight
580.593000
Exact mass
580.082152
XLogP
1.9692
TPSA
188.0500
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 1110.00000000 nM
1 activity record(s) imported
InChIKey
MISRHRXSOXNPAQ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(O)c2)cc1
Aliases
BDBM50605862 (preferred) 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (source_name) BDBM50605862 (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:BDBM50605862 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605862 Open - 10.7270/Q2T157QM PMID: 35549469
PubChem CID168281955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062762/BDB062762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062762/BDB062762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062762/BDB062762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062762/BDB062762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062762/BDB062762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50605862 IC50 1110 nM Low DOI: 10.7270/Q2T157QM
PMID: 35549469 		1