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BDBM50521643

E3L059059
Internal ID: BDB059059
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059059/BDB059059.sdf
Basic Properties
Compound ID
E3L059059
Internal ID
BDB059059
Molecular formula
C17H16ClN3O2
Molecular weight
329.787000
Exact mass
329.093104
XLogP
3.5367
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 44000.00000000 nM
1 activity record(s) imported
InChIKey
KAYDCNXQTQFWMU-UHFFFAOYSA-N
SMILES
Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl
Aliases
BDBM50521643 (preferred) 3-(4-Chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (source_name) BDBM50521643 (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:BDBM50521643 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521643 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID155556167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059059/BDB059059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059059/BDB059059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059059/BDB059059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059059/BDB059059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059059/BDB059059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521643 IC50 44000 nM Low DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1