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BDBM50521640

E3L059056
Internal ID: BDB059056
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059056/BDB059056.sdf
Basic Properties
Compound ID
E3L059056
Internal ID
BDB059056
Molecular formula
C25H26N4O4S
Molecular weight
478.574000
Exact mass
478.167476
XLogP
3.7040
TPSA
105.3900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
QJFXAWTUFRGEDO-UHFFFAOYSA-N
SMILES
Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1
Aliases
BDBM50521640 (preferred) 3-[3-[[Benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (source_name) BDBM50521640 (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:BDBM50521640 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521640 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118170437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059056/BDB059056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059056/BDB059056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059056/BDB059056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059056/BDB059056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059056/BDB059056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521640 IC50 130 nM Moderate DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521640 Kd 110 nM Moderate DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1