< Back to small molecule database

BDBM50190588

E3L047947
Internal ID: BDB047947
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047947/BDB047947.sdf
Basic Properties
Compound ID
E3L047947
Internal ID
BDB047947
Molecular formula
C23H24N2O5S
Molecular weight
440.521000
Exact mass
440.140593
XLogP
3.8685
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
FHDBXLLVSHCICZ-MRXNPFEDSA-N
SMILES
COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12
Aliases
BDBM50190588 (preferred) (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50190588 (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:BDBM50190588 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190588 Open - 10.1021/acsmedchemlett.6b00181 PMID: 27437072
PubChem CID118952781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047947/BDB047947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047947/BDB047947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047947/BDB047947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047947/BDB047947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047947/BDB047947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50190588 IC50 5400 nM Low DOI: 10.1021/acsmedchemlett.6b00181
PMID: 27437072 		1