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US10144731, Example 55

E3L013437
Internal ID: BDB013437
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013437/BDB013437.sdf
Basic Properties
Compound ID
E3L013437
Internal ID
BDB013437
Molecular formula
C26H28N4O4S
Molecular weight
492.601000
Exact mass
492.183126
XLogP
4.0124
TPSA
105.3900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
RZDVYTYOVMEPBY-HSZRJFAPSA-N
SMILES
Cc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN(C)S(=O)(=O)c1ccccc1
Aliases
BDBM304766 (preferred) US10144731, Example 55 (source_name) BDBM304766 (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:BDBM304766 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304766 Open - 10.7270/Q25X2C17
PubChem CID118170217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN(C)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013437/BDB013437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013437/BDB013437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013437/BDB013437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013437/BDB013437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013437/BDB013437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304766 IC50 55 nM High DOI: 10.7270/Q25X2C17 1