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BDBM50547087

E3L060179
Internal ID: BDB060179
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060179/BDB060179.sdf
Basic Properties
Compound ID
E3L060179
Internal ID
BDB060179
Molecular formula
C42H44N4O10S3
Molecular weight
861.033000
Exact mass
860.221957
XLogP
5.2468
TPSA
185.5600
HBA / HBD
11 / 2
Rotatable bonds
14
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
AUQPWBNUHNHAOU-UHFFFAOYSA-N
SMILES
COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1
Aliases
BDBM50547087 (preferred) BDBM50547087 (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:BDBM50547087 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547087 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 COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060179/BDB060179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060179/BDB060179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060179/BDB060179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060179/BDB060179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060179/BDB060179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547087 IC50 58 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1