< Back to small molecule database

BDBM50539569

E3L059870
Internal ID: BDB059870
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059870/BDB059870.sdf
Basic Properties
Compound ID
E3L059870
Internal ID
BDB059870
Molecular formula
C29H30N4O3
Molecular weight
482.584000
Exact mass
482.231791
XLogP
4.8731
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
QQOWDADZZIZEDA-VWLOTQADSA-N
SMILES
CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
Aliases
BDBM50539569 (preferred) (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid (source_name) BDBM50539569 (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:BDBM50539569 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539569 Open - 10.1016/j.bmcl.2019.126852 PMID: 31898999
PubChem CID135263899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059870/BDB059870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059870/BDB059870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059870/BDB059870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059870/BDB059870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059870/BDB059870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50539569 Kd 14 nM High DOI: 10.1016/j.bmcl.2019.126852
PMID: 31898999 		1