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Compile Data Set for Download or QSAR

Found 4958 hits of ic50 data for polymerid = 1967,50002166,5482   
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


(Mus musculus (Mouse))
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0130n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0180n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
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 0.0300n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.110n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK-Ac as substrate by fluorescence analysis


J Med Chem 59: 8967-9004 (2016)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50123617
PNG
(CHEMBL3622726)
Show SMILES C\C=C1/NC(=O)[C@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19-,20+/s2
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n/an/a 0.120n/an/an/an/an/an/a



Guangzhou Institute of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.150n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem 18: 4103-10 (2010)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386447
PNG
(CHEMBL2047701)
Show SMILES Oc1c(Br)cc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12Br2N2O3S/c12-7-3-6(4-8(13)10(7)16)5-9(15-18)11(17)14-1-2-19/h3-4,9,16,19H,1-2,5H2,(H,14,17)
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n/an/a 0.200n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323704
PNG
(US10188756, Compound CN107)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50055512
PNG
(CHEMBL3317812)
Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](Cc3c[nH]cn3)NC2=O)\C=C\CCS)n1
Show InChI InChI=1/C22H26N6O4S3/c1-22-11-35-19(28-22)16-10-34-18(26-16)9-24-17(29)7-14(4-2-3-5-33)32-20(30)15(27-21(22)31)6-13-8-23-12-25-13/h2,4,8,10,12,14-15,33H,3,5-7,9,11H2,1H3,(H,23,25)(H,24,29)(H,27,31)/b4-2+/t14-,15+,22+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis


ACS Med Chem Lett 3: 505-508 (2012)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50055513
PNG
(CHEMBL3317811)
Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)\C=C\CCS)n1
Show InChI InChI=1/C25H28N4O5S3/c1-25-14-37-22(29-25)19-13-36-21(27-19)12-26-20(31)11-17(4-2-3-9-35)34-23(32)18(28-24(25)33)10-15-5-7-16(30)8-6-15/h2,4-8,13,17-18,30,35H,3,9-12,14H2,1H3,(H,26,31)(H,28,33)/b4-2+/t17-,18+,25+/s2
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n/an/a 0.210n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

More data for this
Ligand-Target Pair
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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US Patent
n/an/a 0.230n/an/an/an/an/a20



DOUBLE RIDER MEDICINE CO., LTD.

US Patent


Assay Description
Enzymatic activity was tested in 96-well or 384-well flat microwell plate by fluorescence detection and taking Ac-Lys-Tyr-Lys(Ac)-AMC as substrate. T...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50055514
PNG
(CHEMBL3317810)
Show SMILES C[C@@]12CSC(=N1)c1csc(CNC(=O)C[C@H](OC(=O)[C@H](Cc3ccccc3)NC2=O)\C=C\CCS)n1
Show InChI InChI=1/C25H28N4O4S3/c1-25-15-36-22(29-25)19-14-35-21(27-19)13-26-20(30)12-17(9-5-6-10-34)33-23(31)18(28-24(25)32)11-16-7-3-2-4-8-16/h2-5,7-9,14,17-18,34H,6,10-13,15H2,1H3,(H,26,30)(H,28,32)/b9-5+/t17-,18+,25+/s2
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n/an/a 0.290n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

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=1/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+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Department of Medicinal Chemistry and Center for Natural Products, Drug Discovery and Development (CNPD3), University of Florida , Gainesville, Florida 32610, United States ; Marine Science Institute

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)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323709
PNG
(US10188756, Compound CN133)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50366958
PNG
(CHEMBL1790587)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21+,22-,23-,25+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells


Bioorg Med Chem Lett 14: 2427-31 (2004)

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



Department of Medicinal Chemistry and Center for Natural Products, Drug Discovery and Development (CNPD3), University of Florida , Gainesville, Florida 32610, United States ; Marine Science Institute

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)

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=1/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+/s2
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n/an/a 0.400n/an/an/an/an/an/a



Department of Medicinal Chemistry and Center for Natural Products, Drug Discovery and Development (CNPD3), University of Florida , Gainesville, Florida 32610, United States ; Marine Science Institute

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)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50051031
PNG
(CHEMBL2158745)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21-,22+,23+,25-/s2
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n/an/a 0.400n/an/an/an/an/an/a



University of Rajshahi

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIP...


Bioorg Med Chem 22: 3862-70 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50154337
PNG
(6-((5S,11S,13aR)-5-benzyl-8,8-dimethyl-4,7,10,13-t...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C26H37N5O6/c1-26(2)25(36)28-19(16-17-10-5-3-6-11-17)24(35)31-15-9-13-20(31)23(34)27-18(22(33)29-26)12-7-4-8-14-21(32)30-37/h3,5-6,10-11,18-20,37H,4,7-9,12-16H2,1-2H3,(H,27,34)(H,28,36)(H,29,33)(H,30,32)/t18-,19-,20+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells


Bioorg Med Chem 16: 2011-33 (2008)

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



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 0.450n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM112876
PNG
(US9695181, IIb)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2nn(CCCCCCCC(=O)NO)c3ncnc(N)c23)c1
Show InChI InChI=1S/C27H31FN8O3/c1-17-8-13-20(28)21(15-17)33-27(38)32-19-11-9-18(10-12-19)24-23-25(29)30-16-31-26(23)36(34-24)14-6-4-2-3-5-7-22(37)35-39/h8-13,15-16,39H,2-7,14H2,1H3,(H,35,37)(H2,29,30,31)(H2,32,33,38)
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US Patent
n/an/a 0.470n/an/an/an/an/a20



DOUBLE RIDER MEDICINE CO., LTD.

US Patent


Assay Description
Enzymatic activity was tested in 96-well or 384-well flat microwell plate by fluorescence detection and taking Ac-Lys-Tyr-Lys(Ac)-AMC as substrate. T...


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386442
PNG
(CHEMBL2047694)
Show SMILES CSc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H15BrN2O2S2/c1-19-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-18/h2-3,6,10,18H,4-5,7H2,1H3,(H,14,16)
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n/an/a 0.480n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188898
PNG
(CHEMBL3828636)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cccnc1)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C22H24N10O3/c1-30(22-24-11-15(12-25-22)21(33)29-34)13-16-26-17-19(31(16)2)27-18(14-4-3-5-23-10-14)28-20(17)32-6-8-35-9-7-32/h3-5,10-12,34H,6-9,13H2,1-2H3,(H,29,33)
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n/an/a 0.490n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188892
PNG
(CHEMBL3828492)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1cccc(O)c1)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C23H25N9O4/c1-30(23-24-11-15(12-25-23)22(34)29-35)13-17-26-18-20(31(17)2)27-19(14-4-3-5-16(33)10-14)28-21(18)32-6-8-36-9-7-32/h3-5,10-12,33,35H,6-9,13H2,1-2H3,(H,29,34)
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n/an/a 0.550n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188899
PNG
(CHEMBL3827517)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccncc1)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C22H24N10O3/c1-30(22-24-11-15(12-25-22)21(33)29-34)13-16-26-17-19(31(16)2)27-18(14-3-5-23-6-4-14)28-20(17)32-7-9-35-10-8-32/h3-6,11-12,34H,7-10,13H2,1-2H3,(H,29,33)
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n/an/a 0.550n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386435
PNG
(CHEMBL2047702)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)ccc1SC
Show InChI InChI=1S/C13H18N2O3S2/c1-18-11-8-9(3-4-12(11)20-2)7-10(15-17)13(16)14-5-6-19/h3-4,8,10,19H,5-7H2,1-2H3,(H,14,16)
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n/an/a 0.600n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50055515
PNG
(CHEMBL3317818)
Show SMILES CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(CNC(=O)C[C@H](OC2=O)\C=C\CCS)n3)c1
Show InChI InChI=1/C27H34N6O6S3/c1-26(2,3)39-25(37)33-12-16(29-15-33)9-18-23(35)38-17(7-5-6-8-40)10-20(34)28-11-21-30-19(13-41-21)22-32-27(4,14-42-22)24(36)31-18/h5,7,12-13,15,17-18,40H,6,8-11,14H2,1-4H3,(H,28,34)(H,31,36)/b7-5+/t17-,18+,27+/s2
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n/an/a 0.620n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188637
PNG
(CHEMBL3827814)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(N)cc1)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C23H26N10O3/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-17-27-18-20(32(17)2)28-19(14-3-5-16(24)6-4-14)29-21(18)33-7-9-36-10-8-33/h3-6,11-12,35H,7-10,13,24H2,1-2H3,(H,30,34)
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n/an/a 0.650n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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n/an/a 0.700n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show 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
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem 18: 4103-10 (2010)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50205264
PNG
(CHEMBL3930620)
Show SMILES ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1
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n/an/a 0.720n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 min...


Bioorg Med Chem 25: 27-37 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50425908
PNG
(CHEMBL2313363)
Show SMILES CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)C[C@@H]1O
Show InChI InChI=1S/C22H35N3O6S2/c1-12(2)19-16(26)10-18(28)31-14-7-5-6-8-32-33-11-15(21(29)25-19)23-22(30)20(13(3)4)24-17(27)9-14/h5,7,12-16,19-20,26H,6,8-11H2,1-4H3,(H,23,30)(H,24,27)(H,25,29)/b7-5+/t14-,15-,16+,19-,20-/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay


Eur J Med Chem 60: 295-304 (2013)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323718
PNG
(US10188756, Compound CN149)
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323717
PNG
(US10188756, Compound CN148)
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323707
PNG
(US10188756, Compound CN113)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)

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



Department of Medicinal Chemistry and Center for Natural Products, Drug Discovery and Development (CNPD3), University of Florida , Gainesville, Florida 32610, United States ; Marine Science Institute

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)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188636
PNG
(CHEMBL3827296)
Show SMILES CN(C)c1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C25H30N10O3/c1-32(2)18-7-5-16(6-8-18)21-29-22-20(23(30-21)35-9-11-38-12-10-35)28-19(34(22)4)15-33(3)25-26-13-17(14-27-25)24(36)31-37/h5-8,13-14,37H,9-12,15H2,1-4H3,(H,31,36)
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n/an/a 0.810n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188726
PNG
(CHEMBL3827865)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc(cc1)S(C)(=O)=O)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C24H27N9O5S/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(29-22(19)33-8-10-38-11-9-33)15-4-6-17(7-5-15)39(3,36)37/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 0.850n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386453
PNG
(CHEMBL2047540)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,9,15,18H,3-4,6H2,(H,13,16)
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n/an/a 0.900n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50196604
PNG
(CHEMBL217083 | N-hydroxy-7-(naphthalen-2-yloxy)hep...)
Show SMILES ONC(=O)CCCCCCOc1ccc2ccccc2c1
Show InChI InChI=1S/C17H21NO3/c19-17(18-20)9-3-1-2-6-12-21-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13,20H,1-3,6,9,12H2,(H,18,19)
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n/an/a 0.900n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
US9790180, ID 019
PNG
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories





Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50425909
PNG
(SPIRUCHOSTATIN C)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCS(C)=O)C(=O)N2)OC(=O)C[C@@H]1O
Show InChI InChI=1S/C23H37N3O7S3/c1-4-14(2)21-18(27)12-20(29)33-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-36(3)32)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+,36?/m0/s1
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n/an/a 0.930n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay


Eur J Med Chem 60: 295-304 (2013)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323708
PNG
(US10188756, Compound CN132)
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n/an/a 0.950n/an/an/an/an/an/a



Merck Research Laboratories





Bioorg Med Chem Lett 15: 2533-6 (2005)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50055516
PNG
(CHEMBL3317817)
Show SMILES CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2
Show InChI InChI=1/C26H37N5O6S3/c1-25(2,3)37-24(35)27-10-7-9-17-22(33)36-16(8-5-6-11-38)12-19(32)28-13-20-29-18(14-39-20)21-31-26(4,15-40-21)23(34)30-17/h5,8,14,16-17,38H,6-7,9-13,15H2,1-4H3,(H,27,35)(H,28,32)(H,30,34)/b8-5+/t16-,17+,26+/s2
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n/an/a 0.960n/an/an/an/an/an/a



Duke University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins


Bioorg Med Chem Lett 24: 3728-31 (2014)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188729
PNG
(CHEMBL3828180)
Show SMILES CN(Cc1nc2c(nc(nc2n1C)-c1ccc2OCOc2c1)N1CCOCC1)c1ncc(cn1)C(=O)NO
Show InChI InChI=1S/C24H25N9O5/c1-31(24-25-10-15(11-26-24)23(34)30-35)12-18-27-19-21(32(18)2)28-20(29-22(19)33-5-7-36-8-6-33)14-3-4-16-17(9-14)38-13-37-16/h3-4,9-11,35H,5-8,12-13H2,1-2H3,(H,30,34)
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n/an/a 0.970n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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<0.200<-13.2 1n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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