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BDBM50098414 CHEMBL3593247

SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2

InChI Key: InChIKey=VEDPEVJAYWVUSJ-BNVDZZMOSA-N

Data: 17 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50098414   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measu...


Bioorg Med Chem 23: 5061-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.063
BindingDB Entry DOI: 10.7270/Q2XP76QF
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 1


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measu...


Bioorg Med Chem 23: 5061-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.063
BindingDB Entry DOI: 10.7270/Q2XP76QF
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measu...


Bioorg Med Chem 23: 5061-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.063
BindingDB Entry DOI: 10.7270/Q2XP76QF
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 228n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measu...


Bioorg Med Chem 23: 5061-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.063
BindingDB Entry DOI: 10.7270/Q2XP76QF
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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Duke University

Curated by ChEMBL


Assay Description
Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 i...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 m...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 after 30 mins b...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 insect cells using BPS HDAC class 2a substrate afte...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Histone deacetylase 10


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC10 (1 to 481 residues) expressed in baculovirus infected Sf9 insect cells using B...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substr...


Bioorg Med Chem 25: 3077-3086 (2017)


Article DOI: 10.1016/j.bmc.2017.03.071
BindingDB Entry DOI: 10.7270/Q2M047MP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin)


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 2


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubate...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
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UniChem
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PubMed
n/an/a 121n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111672
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50098414
PNG
(CHEMBL3593247)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11|
Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measu...


Bioorg Med Chem 23: 5061-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.063
BindingDB Entry DOI: 10.7270/Q2XP76QF
More data for this
Ligand-Target Pair