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BDBM50521638

E3L059054
Internal ID: BDB059054
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059054/BDB059054.sdf
Basic Properties
Compound ID
E3L059054
Internal ID
BDB059054
Molecular formula
C16H14ClN3O2
Molecular weight
315.760000
Exact mass
315.077454
XLogP
3.2283
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 47000.00000000 nM
1 activity record(s) imported
InChIKey
LCHKWRPFWJXZAW-ZDUSSCGKSA-N
SMILES
Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21
Aliases
BDBM50521638 (preferred) (3s)-3-(4-Chlorophenyl)-3-(1-Methylbenzotriazol-5-Yl)propanoic Acid (source_name) BDBM50521638 (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:BDBM50521638 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521638 Open - 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118987021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059054/BDB059054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059054/BDB059054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059054/BDB059054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059054/BDB059054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059054/BDB059054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50521638 IC50 47000 nM Low DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1