BDBM205457 (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid::Celastrol::US11660306, Example Celastrol::acs.jmedchem.1c00409_ST.357

SMILES CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

InChI Key InChIKey=KQJSQWZMSAGSHN-UHFFFAOYSA-N

Data  3 KI  7 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 205457   

TargetL-ornithine N(5)-monooxygenase(Neosartorya fumigata (Aspergillus fumigatus))
Virginia Tech

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataKd:  1.40E+3nMpH: 7.0Assay Description:The 96 well plates were used, and the reaction volume was 25 μL using 50 mM sodium phosphate buffer (pH 7.0). For the screening, 30 nM of ADP-TA...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2016
Entry Details Article
PubMed
TargetL-ornithine N(5)-monooxygenase(Neosartorya fumigata (Aspergillus fumigatus))
Virginia Tech

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 1.10E+4nMpH: 7.5Assay Description:Briefly, this assay consists of the formation of nitrite from hydroxyl amine that is quantified by formation of a chromophore with α-naphthylami...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2016
Entry Details Article
PubMed
TargetUbiquitin carboxyl-terminal hydrolase isozyme L1(Human)
University of Delaware

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 6.80E+3nMpH: 7.5 T: 2°CAssay Description:Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2018
Entry Details Article
PubMed
TargetUbiquitin carboxyl-terminal hydrolase isozyme L3(Human)
University of Delaware

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 3.21E+4nMpH: 7.5 T: 2°CAssay Description:Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2018
Entry Details Article
PubMed
TargetUbiquitin carboxyl-terminal hydrolase isozyme L5(Human)
University of Delaware

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 5.66E+4nMpH: 7.5 T: 2°CAssay Description:Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2018
Entry Details Article
PubMed
TargetUbiquitin carboxyl-terminal hydrolase 2(Human)
University of Delaware

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 2.87E+4nMpH: 7.5 T: 2°CAssay Description:Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2018
Entry Details Article
PubMed
TargetUbiquitin carboxyl-terminal hydrolase 15(Human)
University of Delaware

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 3.28E+4nMpH: 7.5 T: 2°CAssay Description:Ubiquitin-7-amino-4-methylcoumarin (Ub-AMC) was generated as previously described.(7) The enzymatic reaction was conducted in fluorometric assay buff...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2018
Entry Details Article
PubMed
TargetReplicase polyprotein 1ab(SARS-CoV)
Michigan State University

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataIC50: 1.03E+4nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2022
Entry Details Article
PubMed
TargetReplicase polyprotein 1ab(SARS-CoV)
Michigan State University

LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataKi:  4.20E+3nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/27/2022
Entry Details Article
PubMed
TargetTyrosine-protein phosphatase non-receptor type 1 [1-405](Human)
Cold Spring Harbor Laboratory

US Patent
LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataKi:  1.00E+4nMAssay Description:Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 ho...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/2/2023
Entry Details
Go to US Patent

TargetTyrosine-protein phosphatase non-receptor type 1 [1-321](Human)
Cold Spring Harbor Laboratory

US Patent
LigandPNGBDBM205457(Celastrol | (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-...)
Affinity DataKi:  1.00E+4nMAssay Description:Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 ho...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/2/2023
Entry Details
Go to US Patent