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BDBM50502731

E3L058094
Internal ID: BDB058094
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058094/BDB058094.sdf
Basic Properties
Compound ID
E3L058094
Internal ID
BDB058094
Molecular formula
C19H20N4O2
Molecular weight
336.395000
Exact mass
336.158626
XLogP
2.7728
TPSA
80.8000
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
PHNDKUXYYXVXMQ-UHFFFAOYSA-N
SMILES
COC1(c2cccnc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
Aliases
BDBM50502731 (preferred) 3-Methoxy-5,5-dimethyl-3-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]-6-oxocyclohexene-1-carbonitrile (source_name) BDBM50502731 (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:BDBM50502731 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502731 Open - 10.1021/acsmedchemlett.9b00328 PMID: 31531189
PubChem CID151456260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(c2cccnc2-c2cnn(C)c2)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/BDB058094/BDB058094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058094/BDB058094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058094/BDB058094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058094/BDB058094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058094/BDB058094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50502731 EC50 70 nM High DOI: 10.1021/acsmedchemlett.9b00328
PMID: 31531189 		1