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Keap1-Nrf2-IN-5

E3L060546
Internal ID: BDB060546
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060546/BDB060546.sdf
Basic Properties
Compound ID
E3L060546
Internal ID
BDB060546
Molecular formula
C23H30N4O6S
Molecular weight
490.582000
Exact mass
490.188606
XLogP
0.1589
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
URYMNBQTISFUDY-QRVBRYPASA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
Aliases
BDBM50556867 (preferred) Keap1-Nrf2-IN-5 (source_name) BDBM50556867 (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:BDBM50556867 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556867 Open - 10.1021/acs.jmedchem.0c01569 PMID: 33337880
PubChem CID155289301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060546/BDB060546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060546/BDB060546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060546/BDB060546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060546/BDB060546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060546/BDB060546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50556867 Kd 4100 nM Low DOI: 10.1021/acs.jmedchem.0c01569
PMID: 33337880 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50556867 Kd 3700 nM Low DOI: 10.1021/acs.jmedchem.0c01569
PMID: 33337880 		1