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BDBM50190617

E3L047949
Internal ID: BDB047949
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047949/BDB047949.sdf
Basic Properties
Compound ID
E3L047949
Internal ID
BDB047949
Molecular formula
C25H28N2O4S
Molecular weight
452.576000
Exact mass
452.176978
XLogP
4.7852
TPSA
86.7100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
BVYWIQHJXAEJOD-LJQANCHMSA-N
SMILES
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)c1C
Aliases
BDBM50190617 (preferred) (3R)-1-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50190617 (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:BDBM50190617 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190617 Open - 10.1021/acsmedchemlett.6b00181; 10.1021/acsmedchemlett.9b00631 PMID: 27437072; 32292559
PubChem CID118952731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047949/BDB047949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047949/BDB047949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047949/BDB047949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047949/BDB047949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047949/BDB047949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50190617 IC50 140 nM Moderate DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50190617 IC50 100 nM High DOI: 10.1021/acsmedchemlett.6b00181
PMID: 27437072 		1