BDBM50238632 (6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone::CHEMBL430060::ChEMBL_275631

SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O

InChI Key InChIKey=JWOGUUIOCYMBPV-GMFLJSBRSA-N

Data  4 KI  41 IC50

  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 45 hits for monomerid = 50238632   

TargetHistone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataKi:  1.5nMAssay Description:Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase(Cryptosporidium parvum)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataKi:  8nMAssay Description:Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataKi:  123nMAssay Description:Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase-like amidohydrolase(Alcaligenes sp. (strain DSM 11172) (Bordetella sp....)
University of G£Ttingen

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataKi:  9.20E+3nMAssay Description:Displacement of Atto700-HA from Bordetella/Alcaligenes strain FB188 HDAH by fluorescence anisotropyMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase(Cryptosporidium parvum)
Aton Pharma

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Inhibitory concentration determined against Histone deacetylase from Eimeria tenellaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of human recombinant HDAC6 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 8(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  750nMAssay Description:Inhibition of human recombinant HDAC8 using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by trypsin-coupled fluorogenic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  13nMAssay Description:Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 2(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  34nMAssay Description:Inhibition of human recombinant HDAC2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  11nMAssay Description:Inhibition of human recombinant HDAC1 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  44nMAssay Description:Inhibition of HDAC1 (mean IC50)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  29nMAssay Description:Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  44nMAssay Description:Inhibition of human recombinant C-terminally flag tagged HDAC1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  22nMAssay Description:Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3(Human)
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  29nMAssay Description:Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 8(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  760nMAssay Description:Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetTissue factor(Human)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  150nMAssay Description:Inhibition of LPS-induced tissue factor activity in HUVEC preincubated for 4 hrs assessed after 4 hrs of LPS challenge by one stage clotting assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetTissue factor(Human)
University of Minnesota

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  200nMAssay Description:Inhibition of TNF-alpha-induced tissue factor activity in HUVEC preincubated for 4 hrs assessed after 4 hrs of TNFalpha challenge by one stage clotti...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 4(Human)
Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Inhibition of flag-tagged HDAC4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  22nMAssay Description:Inhibition of HDAC1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 4(Human)
Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  2.40nMAssay Description:Inhibition of flag-tagged HDAC4 by pull-down assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 4(Human)
Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1.20nMAssay Description:Inhibition of flag-tagged HDAC4 by Biomol assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  13nMAssay Description:Inhibition of HDAC1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  15.8nMAssay Description:Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  665nMAssay Description:Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  0.700nMAssay Description:Inhibition of HDAC1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 2(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Inhibition of HDAC2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3(Human)
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  0.600nMAssay Description:Inhibition of HDAC3More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  9.60E+3nMAssay Description:Inhibition of HDAC6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 8(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  300nMAssay Description:Inhibition of HDAC8More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 2(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  35nMAssay Description:Inhibition of recombinant HDAC2 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 8(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  755nMAssay Description:Inhibition of HDAC8 in human HeLa cells nuclear extract using Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 30 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  22nMAssay Description:Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]11 as radioligan...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 8(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  760nMAssay Description:Inhibition of HDAC8 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 2(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  35nMAssay Description:Inhibition of HDAC2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3(Human)
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  29nMAssay Description:Inhibition of HDAC3 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 6(Human)
The Broad Institute of Harvard and Mit

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of HDAC6 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase(Cryptosporidium parvum)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extractMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase(Cryptosporidium parvum)
Aton Pharma

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  1nMAssay Description:Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioliga...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  44nMAssay Description:Inhibition of HDAC1 in human NIH3T3 cells by radiometric histone deacetylation assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 1(Human)
TBA

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  44nMAssay Description:Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetHistone deacetylase 3(Human)
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50238632((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Affinity DataIC50:  2.5nMAssay Description:Inhibition of flag-tagged HDAC3More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed