BDBM50566497 2,2-DIMETHYLBUTYRATE::2,2-Dimethyl-Butyric Acid::CHEBI:38649

SMILES CCC(C)(C)C(O)=O

InChI Key InChIKey=VUAXHMVRKOTJKP-UHFFFAOYSA-N

Data  22 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50566497   

TargetSolute carrier family 22 member 8(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 3.51E+6nMAssay Description:Inhibition of human OAT3 assessed as reduction in OAT3-mediated tenofovir transportMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetSolute carrier family 22 member 6(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 3.86E+6nMAssay Description:Inhibition of human OAT1 assessed as reduction in OAT1-mediated tenofovir transportMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP3A5 in human liver microsomes using testosterone as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 1A2(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2B6(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP2B6 in human liver microsomes using bupropion as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C8(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP2C9 in human liver microsomes using diclofenac as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C19(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP2D6 in human liver microsomes using bufuralol as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP3A4 in human liver microsomes using midazolam as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP3A5 in human liver microsomes using midazolam as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP3A4 in human liver microsomes using testosterone as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A5(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Direct inhibition of CYP3A5 in human liver microsomes using testosterone as substrateMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 1A2(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2B6(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C8(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2C19(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Hemoshear Therapeutics

Curated by ChEMBL
LigandPNGBDBM50566497(2,2-DIMETHYLBUTYRATE | CHEBI:38649 | 2,2-Dimethyl-...)
Affinity DataIC50: 1.00E+7nMAssay Description:Time-dependent inhibition of CYP3A5 in human liver microsomes using midazolam as substrate preincubated for 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2022
Entry Details Article
PubMed