< Back to small molecule database

Keap1-Nrf2-IN-15

E3L063727
Internal ID: BDB063727
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063727/BDB063727.sdf
Basic Properties
Compound ID
E3L063727
Internal ID
BDB063727
Molecular formula
C39H35N3O12S2
Molecular weight
801.852000
Exact mass
801.166216
XLogP
4.6456
TPSA
205.2000
HBA / HBD
10 / 2
Rotatable bonds
16
Heavy atoms / rings
56 / 6
Activity summary
Ki < 0.10000000 nM
3 activity record(s) imported
InChIKey
NRGDPQSGSQBMPD-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCCN3C(=O)c4ccccc4C3=O)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50626728 (preferred) Keap1-Nrf2-IN-15 (source_name) BDBM50626728 (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:BDBM50626728 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626728 Open - 10.1016/j.ejmech.2023.115302 PMID: 36989811
PubChem CID155007330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(CCCN3C(=O)c4ccccc4C3=O)c(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063727/BDB063727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063727/BDB063727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063727/BDB063727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063727/BDB063727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063727/BDB063727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626728 IC50 2.5 nM Very high DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626728 IC50 77 nM High DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50626728 Ki <0.1 nM Very high DOI: 10.1016/j.ejmech.2023.115302
PMID: 36989811 		1