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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50045965   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 23n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089085
PNG
(CHEMBL3577694)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3noc(CCCCCCC(=O)NO)n3)ccc12
Show InChI InChI=1/C35H37N7O5/c1-41-29-15-12-23(18-27(29)35(45)42-17-16-25-26-19-24(43)13-14-28(26)37-32(25)34(41)42)36-20-21-8-10-22(11-9-21)33-38-31(47-40-33)7-5-3-2-4-6-30(44)39-46/h8-15,18-19,34,36-37,43,46H,2-7,16-17,20H2,1H3,(H,39,44)
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n/an/a 24n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089101
PNG
(CHEMBL3577691)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc12
Show InChI InChI=1/C34H38N6O5/c1-39-29-15-12-23(35-20-21-8-10-22(11-9-21)36-30(42)6-4-2-3-5-7-31(43)38-45)18-27(29)34(44)40-17-16-25-26-19-24(41)13-14-28(26)37-32(25)33(39)40/h8-15,18-19,33,35,37,41,45H,2-7,16-17,20H2,1H3,(H,36,42)(H,38,43)
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n/an/a 30n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089086
PNG
(CHEMBL3577704)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NC(=O)CCCCCCC(=O)NO)ccc12
Show InChI InChI=1/C27H31N5O5/c1-31-22-11-8-16(28-23(34)6-4-2-3-5-7-24(35)30-37)14-20(22)27(36)32-13-12-18-19-15-17(33)9-10-21(19)29-25(18)26(31)32/h8-11,14-15,26,29,33,37H,2-7,12-13H2,1H3,(H,28,34)(H,30,35)
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n/an/a 64n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089090
PNG
(CHEMBL3577697)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3nnc(CCCCCCC(=O)NO)o3)ccc12
Show InChI InChI=1/C35H37N7O5/c1-41-29-15-12-23(18-27(29)35(45)42-17-16-25-26-19-24(43)13-14-28(26)37-32(25)34(41)42)36-20-21-8-10-22(11-9-21)33-39-38-31(47-33)7-5-3-2-4-6-30(44)40-46/h8-15,18-19,34,36-37,43,46H,2-7,16-17,20H2,1H3,(H,40,44)
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n/an/a 89n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089091
PNG
(CHEMBL3577696)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3nnc(CCCCC(=O)NO)o3)ccc12
Show InChI InChI=1/C33H33N7O5/c1-39-27-13-10-21(16-25(27)33(43)40-15-14-23-24-17-22(41)11-12-26(24)35-30(23)32(39)40)34-18-19-6-8-20(9-7-19)31-37-36-29(45-31)5-3-2-4-28(42)38-44/h6-13,16-17,32,34-35,41,44H,2-5,14-15,18H2,1H3,(H,38,42)
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n/an/a 93n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089093
PNG
(CHEMBL3577693)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3noc(CCCCC(=O)NO)n3)ccc12
Show InChI InChI=1/C33H33N7O5/c1-39-27-13-10-21(16-25(27)33(43)40-15-14-23-24-17-22(41)11-12-26(24)35-30(23)32(39)40)34-18-19-6-8-20(9-7-19)31-36-29(45-38-31)5-3-2-4-28(42)37-44/h6-13,16-17,32,34-35,41,44H,2-5,14-15,18H2,1H3,(H,37,42)
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n/an/a 190n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089088
PNG
(CHEMBL3577699)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NC(=O)CCCCC(=O)NO)ccc12
Show InChI InChI=1/C25H27N5O5/c1-29-20-9-6-14(26-21(32)4-2-3-5-22(33)28-35)12-18(20)25(34)30-11-10-16-17-13-15(31)7-8-19(17)27-23(16)24(29)30/h6-9,12-13,24,27,31,35H,2-5,10-11H2,1H3,(H,26,32)(H,28,33)
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n/an/a 275n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089100
PNG
(CHEMBL3577692)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3noc(CCCC(=O)NO)n3)ccc12
Show InChI InChI=1/C32H31N7O5/c1-38-26-12-9-20(33-17-18-5-7-19(8-6-18)30-35-28(44-37-30)4-2-3-27(41)36-43)15-24(26)32(42)39-14-13-22-23-16-21(40)10-11-25(23)34-29(22)31(38)39/h5-12,15-16,31,33-34,40,43H,2-4,13-14,17H2,1H3,(H,36,41)
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n/an/a 321n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089089
PNG
(CHEMBL3577698)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NC(=O)CCCC(=O)NO)ccc12
Show InChI InChI=1/C24H25N5O5/c1-28-19-8-5-13(25-20(31)3-2-4-21(32)27-34)11-17(19)24(33)29-10-9-15-16-12-14(30)6-7-18(16)26-22(15)23(28)29/h5-8,11-12,23,26,30,34H,2-4,9-10H2,1H3,(H,25,31)(H,27,32)
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n/an/a 527n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089092
PNG
(CHEMBL3577695)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NCc3ccc(cc3)-c3nnc(CCCC(=O)NO)o3)ccc12
Show InChI InChI=1/C32H31N7O5/c1-38-26-12-9-20(33-17-18-5-7-19(8-6-18)30-36-35-28(44-30)4-2-3-27(41)37-43)15-24(26)32(42)39-14-13-22-23-16-21(40)10-11-25(23)34-29(22)31(38)39/h5-12,15-16,31,33-34,40,43H,2-4,13-14,17H2,1H3,(H,37,41)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50089087
PNG
(CHEMBL3577703)
Show SMILES CN1C2N(CCc3c2[nH]c2ccc(O)cc32)C(=O)c2cc(NC(=O)CCCCCC(=O)NO)ccc12
Show InChI InChI=1/C26H29N5O5/c1-30-21-10-7-15(27-22(33)5-3-2-4-6-23(34)29-36)13-19(21)26(35)31-12-11-17-18-14-16(32)8-9-20(18)28-24(17)25(30)31/h7-10,13-14,25,28,32,36H,2-6,11-12H2,1H3,(H,27,33)(H,29,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Fujian University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC1 (1 to 482) expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 af...


ACS Med Chem Lett 6: 239-43 (2015)


Article DOI: 10.1021/ml500327q
BindingDB Entry DOI: 10.7270/Q23F4RCK
More data for this
Ligand-Target Pair