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BDBM50190587

E3L047946
Internal ID: BDB047946
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047946/BDB047946.sdf
Basic Properties
Compound ID
E3L047946
Internal ID
BDB047946
Molecular formula
C24H27N3O4S
Molecular weight
453.564000
Exact mass
453.172227
XLogP
4.1802
TPSA
99.6000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
KUJTXHRJRSLJKZ-GOSISDBHSA-N
SMILES
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C
Aliases
BDBM50190587 (preferred) (3R)-1-[5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50190587 (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:BDBM50190587 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190587 Open - 10.1021/acsmedchemlett.6b00181 PMID: 27437072
PubChem CID118952707 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)c3ncccc23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047946/BDB047946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047946/BDB047946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047946/BDB047946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047946/BDB047946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047946/BDB047946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50190587 IC50 700 nM Moderate DOI: 10.1021/acsmedchemlett.6b00181
PMID: 27437072 		1