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BDBM50502734

E3L058097
Internal ID: BDB058097
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058097/BDB058097.sdf
Basic Properties
Compound ID
E3L058097
Internal ID
BDB058097
Molecular formula
C16H15F3N2O2
Molecular weight
324.302000
Exact mass
324.108562
XLogP
3.4490
TPSA
62.9800
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
BWBVUTUOBHKJGA-MRXNPFEDSA-N
SMILES
CO[C@]1(c2ncc(F)cc2C(F)F)C=C(C#N)C(=O)C(C)(C)C1
Aliases
BDBM50502734 (preferred) (3S)-3-[3-(difluoromethyl)-5-fluoropyridin-2-yl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (source_name) BDBM50502734 (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:BDBM50502734 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502734 Open - 10.1021/acsmedchemlett.9b00328 PMID: 31531189
PubChem CID149845604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ncc(F)cc2C(F)F)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/BDB058097/BDB058097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058097/BDB058097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058097/BDB058097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058097/BDB058097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058097/BDB058097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50502734 EC50 33 nM High DOI: 10.1021/acsmedchemlett.9b00328
PMID: 31531189 		1