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Keap1-Nrf2-IN-14

E3L017538
Internal ID: BDB017538
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017538/BDB017538.sdf
Basic Properties
Compound ID
E3L017538
Internal ID
BDB017538
Molecular formula
C30H29NO8S
Molecular weight
563.628000
Exact mass
563.161388
XLogP
5.2583
TPSA
130.4400
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 24.00000000 nM
4 activity record(s) imported
InChIKey
SNWXNMFUFJGUTF-UHFFFAOYSA-N
SMILES
COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
Aliases
BDBM415702 (preferred) Keap1-Nrf2-IN-14 (source_name) BDBM415702 (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:BDBM415702 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415702 Open - 10.7270/Q2NV9PCR; 10.1016/j.ejmech.2020.112734; 10.7270/Q25D8V7T PMID: 36263945; 32866756
PubChem CID154584181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017538/BDB017538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017538/BDB017538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017538/BDB017538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017538/BDB017538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017538/BDB017538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415702 IC50 81 nM High DOI: 10.7270/Q25D8V7T 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415702 IC50 75 nM High DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415702 Kd 24 nM High DOI: 10.1016/j.ejmech.2020.112734
PMID: 32866756 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415702 Kd 37 nM High DOI: 10.1016/j.ejmech.2020.112734
PMID: 32866756 		1