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BDBM50027494 CHEMBL3356916

SMILES: Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1

InChI Key: InChIKey=JTIATMCBWUQBGH-RXQGYGPJNA-N

Data: 7 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 7 hits for monomerid = 50027494   
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 3


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 1n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 1n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 135n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 1n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 2n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 1n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
PDB
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PC sid
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n/an/a 15n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair