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Bardoxolone

E3L045679
Internal ID: BDB045679
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB045679/BDB045679.sdf
Basic Properties
Compound ID
E3L045679
Internal ID
BDB045679
Molecular formula
C31H41NO4
Molecular weight
491.672000
Exact mass
491.303559
XLogP
6.2906
TPSA
95.2300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 48720.00000000 nM
1 activity record(s) imported
InChIKey
TXGZJQLMVSIZEI-UQMAOPSPSA-N
SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Aliases
BDBM50096348 (preferred) Bardoxolone (source_name) BDBM50096348 (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:BDBM50096348 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096348 Open - 10.1021/acs.jmedchem.3c00822 PMID: 37386884
PubChem CID400010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045679/BDB045679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045679/BDB045679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045679/BDB045679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045679/BDB045679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045679/BDB045679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50096348 Kd 48720 nM Low DOI: 10.1021/acs.jmedchem.3c00822
PMID: 37386884 		1