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BDBM50539571

E3L059871
Internal ID: BDB059871
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059871/BDB059871.sdf
Basic Properties
Compound ID
E3L059871
Internal ID
BDB059871
Molecular formula
C26H24N4O3
Molecular weight
440.503000
Exact mass
440.184841
XLogP
3.7734
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
HQMUAYQNXJIIGH-UHFFFAOYSA-N
SMILES
Cn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
Aliases
BDBM50539571 (preferred) 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (source_name) BDBM50539571 (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:BDBM50539571 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539571 Open - 10.1016/j.bmcl.2019.126852 PMID: 31898999
PubChem CID135263804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059871/BDB059871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059871/BDB059871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059871/BDB059871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059871/BDB059871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059871/BDB059871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50539571 Kd 56 nM High DOI: 10.1016/j.bmcl.2019.126852
PMID: 31898999 		1