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Compile Data Set for Download or QSAR

Found 5617 hits of ic50 for UniProtKB: Q13547   
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
HDACs


(Homo sapiens (Human))
BDBM50221964
PNG
(CHEMBL114184)
Show SMILES ONC(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H23NO3/c21-19(20-22)10-6-1-2-7-15-23-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)
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n/an/a 0.0200n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemi...


Bioorg Med Chem Lett 13: 3331-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00685-1
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221943
PNG
(CHEMBL432618)
Show SMILES COC(=O)C(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H24O4/c1-24-21(23)20(22)11-7-2-3-8-16-25-19-14-12-18(13-15-19)17-9-5-4-6-10-17/h4-6,9-10,12-15H,2-3,7-8,11,16H2,1H3
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n/an/a 0.0620n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemi...


Bioorg Med Chem Lett 13: 3331-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00685-1
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221809
PNG
(CHEMBL321689)
Show SMILES COC(=O)C(=O)CCCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H22O4/c1-23-20(22)19(21)10-6-3-7-15-24-18-13-11-17(12-14-18)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3
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n/an/a 0.0820n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemi...


Bioorg Med Chem Lett 13: 3331-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00685-1
More data for this
Ligand-Target Pair
Histone acetylases (HDACs)


(Homo sapiens (Human))
BDBM65470
PNG
(Quinolone-based HDAC inhibitor 4i)
Show SMILES Cc1csc(NC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)n1
Show InChI InChI=1S/C19H20N4O4S/c1-12-11-28-19(20-12)21-18(26)14-10-23(9-5-4-8-16(24)22-27)15-7-3-2-6-13(15)17(14)25/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,22,24)(H,20,21,26)
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n/an/a 0.100n/an/an/an/an/an/a



Orchid Chemicals & Pharmaceuticals Limited



Assay Description
Histone Deacetylase (HDAC) Inhibition Assay using Boc-Lys(Ac)-AMC Substrate: Inhibition of HDAC has been implicated to modulate transcription and to ...


J Enzyme Inhib Med Chem 29: 555-62 (2014)


Article DOI: 10.1021/bi9704360
BindingDB Entry DOI: 10.7270/Q22J6916
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50366693
PNG
(CHEMBL1793812)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O
Show InChI InChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22-,25-,26-,28+,31?,32-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells


Bioorg Med Chem Lett 11: 107-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00604-1
BindingDB Entry DOI: 10.7270/Q2QR4XNX
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221786
PNG
(CHEMBL432243)
Show SMILES COC(=O)C(=O)CCCCCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H26O4/c1-25-22(24)21(23)12-8-3-2-4-9-17-26-20-15-13-19(14-16-20)18-10-6-5-7-11-18/h5-7,10-11,13-16H,2-4,8-9,12,17H2,1H3
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n/an/a 0.109n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemi...


Bioorg Med Chem Lett 13: 3331-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00685-1
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1021/acs.jmedchem.6b00908
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221965
PNG
(CHEMBL113303)
Show SMILES CNC(=O)C(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25NO3/c1-22-21(24)20(23)11-7-2-3-8-16-25-19-14-12-18(13-15-19)17-9-5-4-6-10-17/h4-6,9-10,12-15H,2-3,7-8,11,16H2,1H3,(H,22,24)
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n/an/a 0.110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone deacetylase 2 (HDAC2) from nuclear extraction of K562 erythroleukemi...


Bioorg Med Chem Lett 13: 3331-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00685-1
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=1S/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+/m1/s1
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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


J Med Chem 58: 7672-80 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01044
BindingDB Entry DOI: 10.7270/Q2DF6T01
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)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50218940
PNG
(CHEMBL1793991)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CN3CCCC3)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26-,30-,31-,33+,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]11 as radioligan...


Bioorg Med Chem Lett 11: 113-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00605-3
BindingDB Entry DOI: 10.7270/Q2M045ZB
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323704
PNG
(US10188756, Compound CN107)
Show SMILES Cn1cc(CCNCc2ccc(\C=C\C(=O)NO)cc2)c2ccccc12
Show InChI InChI=1S/C21H23N3O2/c1-24-15-18(19-4-2-3-5-20(19)24)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)23-26/h2-11,15,22,26H,12-14H2,1H3,(H,23,25)/b11-10+
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n/an/a 0.200n/an/an/an/an/an/a



The General Hospital Corporation

US Patent


Assay Description
All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now a...


US Patent US10188756 (2019)

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=1S/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+/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.07.006
BindingDB Entry DOI: 10.7270/Q25Q4XRZ
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)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
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)


Article DOI: 10.1021/ml300081u
BindingDB Entry DOI: 10.7270/Q2JQ122X
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50366696
PNG
(CHEMBL1793811)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2CC1=O
Show InChI InChI=1S/C33H48N6O7/c1-4-21(2)30-28(40)20-38-17-11-10-15-27(38)33(44)34-24(13-6-5-7-16-29(41)37-45)31(42)35-25(32(43)36-30)18-22-19-39(46-3)26-14-9-8-12-23(22)26/h8-9,12,14,19,21,24-25,27,30,45H,4-7,10-11,13,15-18,20H2,1-3H3,(H,34,44)(H,35,42)(H,36,43)(H,37,41)/t21-,24-,25-,27+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells


Bioorg Med Chem Lett 11: 107-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00604-1
BindingDB Entry DOI: 10.7270/Q2QR4XNX
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50366738
PNG
(CHEMBL1793985)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c([nH]c3ccccc23)-c2cc(OC)cc(OC)c2)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C41H55N5O7/c1-6-25(3)36-41(51)46-20-14-13-19-35(46)40(50)43-33(18-10-8-9-15-27(47)7-2)38(48)44-34(39(49)45-36)24-31-30-16-11-12-17-32(30)42-37(31)26-21-28(52-4)23-29(22-26)53-5/h11-12,16-17,21-23,25,33-36,42H,6-10,13-15,18-20,24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t25-,33-,34-,35+,36-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]11 as radioligan...


Bioorg Med Chem Lett 11: 113-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00605-3
BindingDB Entry DOI: 10.7270/Q2M045ZB
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=1S/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+/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.07.006
BindingDB Entry DOI: 10.7270/Q25Q4XRZ
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...


US Patent US9695181 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9971
More data for this
Ligand-Target Pair
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=1S/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+/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.07.006
BindingDB Entry DOI: 10.7270/Q25Q4XRZ
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323709
PNG
(US10188756, Compound CN133)
Show SMILES CN(Cc1ccc(\C=C\C(=O)NO)cc1)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+
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US Patent
n/an/a 0.300n/an/an/an/an/an/a



The General Hospital Corporation

US Patent


Assay Description
All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now a...


US Patent US10188756 (2019)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50366712
PNG
(CHEMBL1793822)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O
Show InChI InChI=1S/C35H51N5O7/c1-5-22(2)32-31(43)21-39-18-12-11-16-29(39)35(46)36-26(14-7-6-8-17-30(42)23(3)41)33(44)37-27(34(45)38-32)19-24-20-40(47-4)28-15-10-9-13-25(24)28/h9-10,13,15,20,22-23,26-27,29,32,41H,5-8,11-12,14,16-19,21H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,23?,26-,27-,29+,32-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells


Bioorg Med Chem Lett 11: 107-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00604-1
BindingDB Entry DOI: 10.7270/Q2QR4XNX
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



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)


Article DOI: 10.1016/j.bmcl.2014.07.006
BindingDB Entry DOI: 10.7270/Q25Q4XRZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50366713
PNG
(CHEMBL1793816)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC)NC(=O)[C@H]2CCCCN2CC1=O
Show InChI InChI=1S/C34H49N5O7/c1-5-22(2)31-29(40)21-38-18-12-11-16-28(38)34(44)35-25(14-7-6-8-17-30(41)45-3)32(42)36-26(33(43)37-31)19-23-20-39(46-4)27-15-10-9-13-24(23)27/h9-10,13,15,20,22,25-26,28,31H,5-8,11-12,14,16-19,21H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t22-,25-,26-,28+,31-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells


Bioorg Med Chem Lett 11: 107-11 (2001)


Article DOI: 10.1016/s0960-894x(00)00604-1
BindingDB Entry DOI: 10.7270/Q2QR4XNX
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)


Article DOI: 10.1016/j.bmc.2007.10.092
BindingDB Entry DOI: 10.7270/Q25T3MCZ
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=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-/m0/s1
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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)


Article DOI: 10.1016/j.bmc.2014.06.031
BindingDB Entry DOI: 10.7270/Q2K93953
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 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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
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...


US Patent US9695181 (2017)


BindingDB Entry DOI: 10.7270/Q2RX9971
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)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
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)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
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


Bioorg Med Chem Lett 26: 1265-71 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.022
BindingDB Entry DOI: 10.7270/Q2H99714
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=1S/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+/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2014.07.006
BindingDB Entry DOI: 10.7270/Q25Q4XRZ
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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
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)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
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


Bioorg Med Chem Lett 26: 1265-71 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.022
BindingDB Entry DOI: 10.7270/Q2H99714
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
Show InChI InChI=1S/C23H23ClFN7O2/c24-17-6-5-7-19(22(17)25)28-23-16-12-15(9-10-18(16)26-14-27-23)20-13-32(31-29-20)11-4-2-1-3-8-21(33)30-34/h5-7,9-10,12-14,34H,1-4,8,11H2,(H,30,33)(H,26,27,28)
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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)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
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)


Article DOI: 10.1016/j.ejmech.2012.12.023
BindingDB Entry DOI: 10.7270/Q2PC33QD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323718
PNG
(US10188756, Compound CN149)
Show SMILES CN(Cc1ccc(\C=C\C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29FN2O2/c1-25(14-22-10-16-6-17(11-22)8-18(7-16)12-22)13-19-4-2-15(9-20(19)23)3-5-21(26)24-27/h2-5,9,16-18,27H,6-8,10-14H2,1H3,(H,24,26)/b5-3+
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n/an/a 0.780n/an/an/an/an/an/a



The General Hospital Corporation

US Patent


Assay Description
All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now a...


US Patent US10188756 (2019)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323717
PNG
(US10188756, Compound CN148)
Show SMILES ONC(=O)\C=C\c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1
Show InChI InChI=1S/C21H27FN2O2/c22-19-8-14(2-4-20(25)24-26)1-3-18(19)12-23-13-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,8,15-17,23,26H,5-7,9-13H2,(H,24,25)/b4-2+
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n/an/a 0.780n/an/an/an/an/an/a



The General Hospital Corporation

US Patent


Assay Description
All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now a...


US Patent US10188756 (2019)

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)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM323707
PNG
(US10188756, Compound CN113)
Show SMILES COc1ccc2c(c1)C(=O)N(CCCCCC(=O)NO)c1ccccc1S2(=O)=O
Show InChI InChI=1S/C20H22N2O6S/c1-28-14-10-11-17-15(13-14)20(24)22(12-6-2-3-9-19(23)21-25)16-7-4-5-8-18(16)29(17,26)27/h4-5,7-8,10-11,13,25H,2-3,6,9,12H2,1H3,(H,21,23)
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n/an/a 0.800n/an/an/an/an/an/a



The General Hospital Corporation

US Patent


Assay Description
All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now a...


US Patent US10188756 (2019)

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 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 ...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 0.830n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
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