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BDBM50547106

E3L060198
Internal ID: BDB060198
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060198/BDB060198.sdf
Basic Properties
Compound ID
E3L060198
Internal ID
BDB060198
Molecular formula
C42H44N4O12S3
Molecular weight
893.031000
Exact mass
892.211786
XLogP
4.7288
TPSA
204.0200
HBA / HBD
13 / 2
Rotatable bonds
17
Heavy atoms / rings
61 / 6
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
WJXZWHTUIPKIHD-UHFFFAOYSA-N
SMILES
CCOc1ccc(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
BDBM50547106 (preferred) BDBM50547106 (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:BDBM50547106 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547106 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 CCOc1ccc(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/BDB060198/BDB060198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060198/BDB060198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060198/BDB060198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060198/BDB060198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060198/BDB060198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547106 IC50 48 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1