< Back to small molecule database

BDBM50575917

E3L061214
Internal ID: BDB061214
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061214/BDB061214.sdf
Basic Properties
Compound ID
E3L061214
Internal ID
BDB061214
Molecular formula
C17H17N3O3
Molecular weight
311.341000
Exact mass
311.126991
XLogP
2.5835
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 220000.00000000 nM
1 activity record(s) imported
InChIKey
ZGEXWIXKBVKDNF-UHFFFAOYSA-N
SMILES
COc1cc(C(CC(=O)O)c2ccccc2)cc2nnn(C)c12
Aliases
BDBM50575917 (preferred) 3-(7-Methoxy-1-methylbenzotriazol-5-yl)-3-phenylpropanoic acid (source_name) BDBM50575917 (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:BDBM50575917 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575917 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID164623475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(CC(=O)O)c2ccccc2)cc2nnn(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061214/BDB061214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061214/BDB061214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061214/BDB061214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061214/BDB061214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061214/BDB061214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575917 Kd 220000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1