< Back to small molecule database

BDBM50521641

E3L059057
Internal ID: BDB059057
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059057/BDB059057.sdf
Basic Properties
Compound ID
E3L059057
Internal ID
BDB059057
Molecular formula
C17H16ClN3O3
Molecular weight
345.786000
Exact mass
345.088019
XLogP
2.7206
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 140000.00000000 nM
1 activity record(s) imported
InChIKey
ZYLQDVHQXSUVQO-UHFFFAOYSA-N
SMILES
Cn1nnc2cc(C(CC(=O)O)c3ccc(Cl)c(CO)c3)ccc21
Aliases
BDBM50521641 (preferred) 3-[4-Chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (source_name) BDBM50521641 (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:BDBM50521641 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521641 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118170336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc2cc(C(CC(=O)O)c3ccc(Cl)c(CO)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059057/BDB059057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059057/BDB059057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059057/BDB059057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059057/BDB059057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059057/BDB059057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521641 IC50 140000 nM Low DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1