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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'chao' and Initial = 'mw'   
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 6


(Homo sapiens (Human))
BDBM24346
PNG
(N-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1cn(Cc2ccc(F)cc2)nn1
Show InChI InChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31)
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n/an/a 1.90n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551233
PNG
(CHEMBL4790152)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM110036
PNG
(US8609678, 2-((2-chlorophenyl)(phenyl)amino)-N-(7-...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
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n/an/a 2.60n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methoxy-coumarin using FTS as substrate preincubated for 10 mins followed by su...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50519393
PNG
(CHEMBL4564170)
Show SMILES ONC(=O)CCCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1 |r|
Show InChI InChI=1S/C24H26N4O4/c29-22(28-32)12-6-2-5-11-21(27-23(30)17-8-3-1-4-9-17)24(31)26-19-13-14-20-18(16-19)10-7-15-25-20/h1,3-4,7-10,13-16,21,32H,2,5-6,11-12H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubat...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551231
PNG
(CHEMBL4798549)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50519399
PNG
(CHEMBL4468150)
Show SMILES ONC(=O)CCCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C21H25N3O4/c25-19(24-28)15-9-3-8-14-18(21(27)22-17-12-6-2-7-13-17)23-20(26)16-10-4-1-5-11-16/h1-2,4-7,10-13,18,28H,3,8-9,14-15H2,(H,22,27)(H,23,26)(H,24,25)/t18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551227
PNG
(CHEMBL4782478)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(cc4)C(=O)NO)cc3C2)c(O)cc1O
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n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145168
PNG
(CHEMBL3764319)
Show SMILES CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c1-11(21)20-9-8-12-10-15(6-7-16(12)20)24(22,23)19-18-14-4-2-13(17)3-5-14/h2-7,10,18-19H,8-9H2,1H3
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n/an/a 35n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145157
PNG
(CHEMBL3763166)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)Cc3c2)cc1
Show InChI InChI=1S/C14H12BrN3O3S/c15-10-1-3-11(4-2-10)17-18-22(20,21)12-5-6-13-9(7-12)8-14(19)16-13/h1-7,17-18H,8H2,(H,16,19)
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n/an/a 36n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50519391
PNG
(CHEMBL4514330)
Show SMILES CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
Show InChI InChI=1S/C25H33N3O6/c1-16(2)19-14-20(22(30)15-21(19)29)25(33)28(3)18-12-10-17(11-13-18)26-23(31)8-6-4-5-7-9-24(32)27-34/h10-16,29-30,34H,4-9H2,1-3H3,(H,26,31)(H,27,32)
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n/an/a 40n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC a...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551231
PNG
(CHEMBL4798549)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 44n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551232
PNG
(CHEMBL4790559)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 44n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551234
PNG
(CHEMBL4789155)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145166
PNG
(CHEMBL3763493)
Show SMILES Cn1c2ccc(cc2n(C)c1=O)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3
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n/an/a 47n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
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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n/an/a 48n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145159
PNG
(CHEMBL3765205)
Show SMILES FC1(F)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrF2N3O3S/c15-8-1-3-9(4-2-8)19-20-24(22,23)10-5-6-12-11(7-10)14(16,17)13(21)18-12/h1-7,19-20H,(H,18,21)
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n/an/a 52n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145164
PNG
(CHEMBL3765698)
Show SMILES Oc1nc2cc(ccc2[nH]1)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN4O3S/c14-8-1-3-9(4-2-8)17-18-22(20,21)10-5-6-11-12(7-10)16-13(19)15-11/h1-7,17-18H,(H2,15,16,19)
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n/an/a 57n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551227
PNG
(CHEMBL4782478)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(cc4)C(=O)NO)cc3C2)c(O)cc1O
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n/an/a 66n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/a 66n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145169
PNG
(CHEMBL3763974)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc(cc2)N2CCCC2=O)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c17-12-3-5-13(6-4-12)18-19-24(22,23)15-9-7-14(8-10-15)20-11-1-2-16(20)21/h3-10,18-19H,1-2,11H2
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n/an/a 68n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551229
PNG
(CHEMBL4740842)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 69n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145160
PNG
(CHEMBL3764846)
Show SMILES CC1(C)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c1-16(2)13-9-12(7-8-14(13)18-15(16)21)24(22,23)20-19-11-5-3-10(17)4-6-11/h3-9,19-20H,1-2H3,(H,18,21)
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n/an/a 70n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145161
PNG
(CHEMBL3765545)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)CCc3c2)cc1
Show InChI InChI=1S/C15H14BrN3O3S/c16-11-2-4-12(5-3-11)18-19-23(21,22)13-6-7-14-10(9-13)1-8-15(20)17-14/h2-7,9,18-19H,1,8H2,(H,17,20)
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n/an/a 73n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145158
PNG
(CHEMBL3764144)
Show SMILES CN1C(=O)Cc2cc(ccc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C15H14BrN3O3S/c1-19-14-7-6-13(8-10(14)9-15(19)20)23(21,22)18-17-12-4-2-11(16)3-5-12/h2-8,17-18H,9H2,1H3
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n/an/a 76n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145170
PNG
(CHEMBL3765405)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc(NC(=O)CCN3CCOCC3)cc2)cc1
Show InChI InChI=1S/C19H23BrN4O4S/c20-15-1-3-17(4-2-15)22-23-29(26,27)18-7-5-16(6-8-18)21-19(25)9-10-24-11-13-28-14-12-24/h1-8,22-23H,9-14H2,(H,21,25)
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n/an/a 77n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145162
PNG
(CHEMBL3764508)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
Show InChI InChI=1S/C15H12BrN3O3S/c16-11-2-4-12(5-3-11)18-19-23(21,22)13-6-7-14-10(9-13)1-8-15(20)17-14/h1-9,18-19H,(H,17,20)
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n/an/a 85n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM24346
PNG
(N-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1cn(Cc2ccc(F)cc2)nn1
Show InChI InChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31)
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n/an/a 98n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase


(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 99n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substrate incubated for 30 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551235
PNG
(CHEMBL4747757)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2)c(O)cc1O
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n/an/a 104n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551230
PNG
(CHEMBL4741850)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 109n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145163
PNG
(CHEMBL3763962)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)CCCc3c2)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c17-12-4-6-13(7-5-12)19-20-24(22,23)14-8-9-15-11(10-14)2-1-3-16(21)18-15/h4-10,19-20H,1-3H2,(H,18,21)
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n/an/a 112n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145165
PNG
(CHEMBL3765220)
Show SMILES Nc1nc2cc(ccc2[nH]1)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C13H12BrN5O2S/c14-8-1-3-9(4-2-8)18-19-22(20,21)10-5-6-11-12(7-10)17-13(15)16-11/h1-7,18-19H,(H3,15,16,17)
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n/an/a 122n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01640
BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551228
PNG
(CHEMBL4749731)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 123n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551229
PNG
(CHEMBL4740842)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 136n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase


(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 140n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human K562 nuclear extract


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))
BDBM50551233
PNG
(CHEMBL4790152)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 199n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substrate incubated for 30 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551232
PNG
(CHEMBL4790559)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551235
PNG
(CHEMBL4747757)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50519398
PNG
(CHEMBL4448385)
Show SMILES CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
Show InChI InChI=1S/C26H35N3O6/c1-17(2)20-15-21(23(31)16-22(20)30)26(34)29(3)19-13-11-18(12-14-19)27-24(32)9-7-5-4-6-8-10-25(33)28-35/h11-17,30-31,35H,4-10H2,1-3H3,(H,27,32)(H,28,33)
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n/an/a 316n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC a...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551230
PNG
(CHEMBL4741850)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCC(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50551232
PNG
(CHEMBL4790559)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 388n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50551234
PNG
(CHEMBL4789155)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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n/an/a 389n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substrate incubated for 30 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50551227
PNG
(CHEMBL4782478)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(cc4)C(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC8 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50519391
PNG
(CHEMBL4514330)
Show SMILES CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
Show InChI InChI=1S/C25H33N3O6/c1-16(2)19-14-20(22(30)15-21(19)29)25(33)28(3)18-12-10-17(11-13-18)26-23(31)8-6-4-5-7-9-24(32)27-34/h10-16,29-30,34H,4-9H2,1-3H3,(H,26,31)(H,27,32)
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111725
BindingDB Entry DOI: 10.7270/Q2V1286G
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50551233
PNG
(CHEMBL4790152)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of HSP90a (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50551234
PNG
(CHEMBL4789155)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50551233
PNG
(CHEMBL4790152)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
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TBA

Assay Description
Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112086
BindingDB Entry DOI: 10.7270/Q2HX1H96
More data for this
Ligand-Target Pair
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