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BDBM669893

E3L033641
Internal ID: BDB033641
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033641/BDB033641.sdf
Basic Properties
Compound ID
E3L033641
Internal ID
BDB033641
Molecular formula
C29H33NO6S2
Molecular weight
555.718000
Exact mass
555.174930
XLogP
5.7820
TPSA
100.9800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
PBOSLYHQUNRTOY-AHKKLNPASA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3cc(C)c(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669893 (preferred) BDBM669893 (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:BDBM669893 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669893 Open - 10.7270/Q2X352RM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(c3cc(C)c(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033641/BDB033641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033641/BDB033641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033641/BDB033641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033641/BDB033641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033641/BDB033641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669893 IC50 0.25 nM Very high DOI: 10.7270/Q2X352RM 1