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BDBM50190589

E3L047948
Internal ID: BDB047948
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047948/BDB047948.sdf
Basic Properties
Compound ID
E3L047948
Internal ID
BDB047948
Molecular formula
C24H21ClN2O4S2
Molecular weight
501.029000
Exact mass
500.063127
XLogP
5.7280
TPSA
86.7100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
PPNHEBZGMPVYOZ-OAHLLOKOSA-N
SMILES
Cc1c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12
Aliases
BDBM50190589 (preferred) (3R)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50190589 (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:BDBM50190589 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190589 Open - 10.1021/acsmedchemlett.6b00181 PMID: 27437072
PubChem CID118952751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047948/BDB047948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047948/BDB047948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047948/BDB047948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047948/BDB047948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047948/BDB047948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50190589 IC50 200 nM Moderate DOI: 10.1021/acsmedchemlett.6b00181
PMID: 27437072 		1