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BDBM50539552

E3L059865
Internal ID: BDB059865
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059865/BDB059865.sdf
Basic Properties
Compound ID
E3L059865
Internal ID
BDB059865
Molecular formula
C33H38N4O3
Molecular weight
538.692000
Exact mass
538.294391
XLogP
6.0444
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
JUBFIKLKLFGJNP-DJUQAAIZSA-N
SMILES
CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@@H](C)C(=O)O)ccc21
Aliases
BDBM50539552 (preferred) (2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (source_name) BDBM50539552 (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:BDBM50539552 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539552 Open - 10.1016/j.bmcl.2019.126852 PMID: 31898999
PubChem CID135263933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@@H](C)C(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059865/BDB059865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059865/BDB059865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059865/BDB059865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059865/BDB059865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059865/BDB059865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50539552 Kd 1.9 nM Very high DOI: 10.1016/j.bmcl.2019.126852
PMID: 31898999 		1