< Back to small molecule database

BDBM50538491

E3L059849
Internal ID: BDB059849
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059849/BDB059849.sdf
Basic Properties
Compound ID
E3L059849
Internal ID
BDB059849
Molecular formula
C28H27NO8S2
Molecular weight
569.657000
Exact mass
569.117809
XLogP
4.4993
TPSA
127.2800
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 241.00000000 nM
1 activity record(s) imported
InChIKey
ZGCAXGWKZBFCEZ-IBGZPJMESA-N
SMILES
COc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50538491 (preferred) (2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid (source_name) BDBM50538491 (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:BDBM50538491 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538491 Open - 10.1021/acsmedchemlett.9b00631 PMID: 32292559
PubChem CID139559930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059849/BDB059849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059849/BDB059849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059849/BDB059849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059849/BDB059849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059849/BDB059849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50538491 IC50 241 nM Moderate DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1