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BDBM304962

E3L013619
Internal ID: BDB013619
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013619/BDB013619.sdf
Basic Properties
Compound ID
E3L013619
Internal ID
BDB013619
Molecular formula
C31H32N4O5S
Molecular weight
572.687000
Exact mass
572.209341
XLogP
4.9566
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
UOLHWQPOVKEGJH-UHFFFAOYSA-N
SMILES
Cc1ccc2cc1CN1CC(CCC=CCn3nnc4c(C)c(ccc43)C2CC(=O)O)Oc2ccccc2S1(=O)=O
Aliases
BDBM304962 (preferred) BDBM304962 (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:BDBM304962 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304962 Open - 10.7270/Q25X2C17
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc1CN1CC(CCC=CCn3nnc4c(C)c(ccc43)C2CC(=O)O)Oc2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013619/BDB013619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013619/BDB013619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013619/BDB013619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013619/BDB013619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013619/BDB013619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304962 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1