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US10144731, Example 174

E3L013533
Internal ID: BDB013533
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013533/BDB013533.sdf
Basic Properties
Compound ID
E3L013533
Internal ID
BDB013533
Molecular formula
C25H33NO5S
Molecular weight
459.608000
Exact mass
459.207944
XLogP
4.9613
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SINSEALUHHRXQF-YMBRHYMPSA-N
SMILES
Cc1ccc(C(CCC(C)C)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
Aliases
BDBM304866 (preferred) US10144731, Example 174 (source_name) BDBM304866 (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:BDBM304866 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304866 Open - 10.7270/Q25X2C17
PubChem CID118170490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CCC(C)C)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013533/BDB013533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013533/BDB013533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013533/BDB013533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013533/BDB013533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013533/BDB013533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304866 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1