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BDBM50547104

E3L060196
Internal ID: BDB060196
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060196/BDB060196.sdf
Basic Properties
Compound ID
E3L060196
Internal ID
BDB060196
Molecular formula
C42H44N4O11S3
Molecular weight
877.032000
Exact mass
876.216871
XLogP
4.8925
TPSA
194.7900
HBA / HBD
12 / 2
Rotatable bonds
16
Heavy atoms / rings
60 / 6
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
NUEHGCQLJBBRII-UHFFFAOYSA-N
SMILES
CCc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1
Aliases
BDBM50547104 (preferred) BDBM50547104 (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:BDBM50547104 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547104 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060196/BDB060196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060196/BDB060196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060196/BDB060196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060196/BDB060196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060196/BDB060196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547104 IC50 190 nM Moderate DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1