< Back to small molecule database

BDBM50516755

E3L058801
Internal ID: BDB058801
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058801/BDB058801.sdf
Basic Properties
Compound ID
E3L058801
Internal ID
BDB058801
Molecular formula
C24H24N2O6S
Molecular weight
468.531000
Exact mass
468.135507
XLogP
3.4815
TPSA
115.2200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7010.00000000 nM
1 activity record(s) imported
InChIKey
VJGHYSHANUNUBR-QFIPXVFZSA-N
SMILES
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516755 (preferred) (2S)-1-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (source_name) BDBM50516755 (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:BDBM50516755 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516755 Open - 10.1021/acs.jmedchem.9b00818 PMID: 31283229
PubChem CID155535168 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(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058801/BDB058801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058801/BDB058801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058801/BDB058801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058801/BDB058801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058801/BDB058801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516755 IC50 7010 nM Low DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1