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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'al-awadhi' and Initial = 'fh'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin E


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins f...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followe...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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 0.700n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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 3n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50400221
PNG
(CHEMBL2181015)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
Show InChI InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39+,40-,43-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins f...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50178261
PNG
(CHEMBL3813928)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins f...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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 35n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50400221
PNG
(CHEMBL2181015)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
Show InChI InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39+,40-,43-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followe...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50178261
PNG
(CHEMBL3813928)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followe...


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50101331
PNG
(CHEMBL3329621)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSCC\C=C\[C@@H]1CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O1)n2
Show InChI InChI=1S/C42H54N8O8S6/c1-23(2)33-37(53)57-25(15-29(51)43-17-31-45-27(19-59-31)35-49-41(5,21-61-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-60-32)36-50-42(6,22-62-36)40(56)48-34(24(3)4)38(54)58-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
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n/an/a 61n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50400221
PNG
(CHEMBL2181015)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
Show InChI InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39+,40-,43-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysis


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50020912
PNG
(LARGAZOLE THIOL | Largazole Thiol)
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
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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50101330
PNG
(CHEMBL3329622)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2
Show InChI InChI=1S/C33H49N5O8S4/c1-19(2)25-28(41)44-20(14-23(39)34-15-24-35-21(16-47-24)26-38-33(9,18-48-26)29(42)37-25)12-10-11-13-49-50-17-22(27(40)45-31(3,4)5)36-30(43)46-32(6,7)8/h10,12,16,19-20,22,25H,11,13-15,17-18H2,1-9H3,(H,34,39)(H,36,43)(H,37,42)/b12-10+/t20-,22+,25+,33+/m1/s1
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n/an/a 135n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysis


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 647n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay


ACS Med Chem Lett 5: 905-10 (2014)


Article DOI: 10.1021/ml500170r
BindingDB Entry DOI: 10.7270/Q2RV0QFK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50178261
PNG
(CHEMBL3813928)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysis


Bioorg Med Chem 24: 3276-82 (2016)


Article DOI: 10.1016/j.bmc.2016.04.062
BindingDB Entry DOI: 10.7270/Q2QZ2CWR
More data for this
Ligand-Target Pair