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BDBM50502727

E3L058090
Internal ID: BDB058090
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058090/BDB058090.sdf
Basic Properties
Compound ID
E3L058090
Internal ID
BDB058090
Molecular formula
C15H14BrFN2O2
Molecular weight
353.191000
Exact mass
352.022268
XLogP
3.2739
TPSA
62.9800
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
QIMAIJUNIXIXKO-UHFFFAOYSA-N
SMILES
COC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1
Aliases
BDBM50502727 (preferred) 3-(3-Bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (source_name) BDBM50502727 (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:BDBM50502727 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502727 Open - 10.1021/acsmedchemlett.9b00328 PMID: 31531189
PubChem CID151590841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058090/BDB058090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058090/BDB058090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058090/BDB058090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058090/BDB058090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058090/BDB058090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50502727 EC50 6 nM Very high DOI: 10.1021/acsmedchemlett.9b00328
PMID: 31531189 		1