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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with Target = 'NAD-dependent deacetylase HST2'   
Target
(Institution)
LigandTarget
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
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50178766
PNG
(2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole...)
Show SMILES NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
Show InChI InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304357
PNG
(4-(4-ethylphenoxy)-butyric acid 6-oxo-6H-benzo[c]c...)
Show SMILES CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1
Show InChI InChI=1S/C25H24O5/c1-2-17-9-11-18(12-10-17)28-15-5-8-24(26)29-19-13-14-21-20-6-3-4-7-22(20)25(27)30-23(21)16-19/h3-4,6-7,9-14,16,24,26H,2,5,8,15H2,1H3
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n/an/a 6.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304355
PNG
(3,4,6-trichloro-2-(2,5-dichloro-6-hydroxy-3-methyl...)
Show SMILES Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
Show InChI InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
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n/an/a 1.25E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304356
PNG
(2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole...)
Show SMILES Cc1ccc2[nH]c3C(CCCCc3c2c1)C(N)=O
Show InChI InChI=1S/C15H18N2O/c1-9-6-7-13-12(8-9)10-4-2-3-5-11(15(16)18)14(10)17-13/h6-8,11,17H,2-5H2,1H3,(H2,16,18)
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n/an/a 1.45E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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n/an/a 1.99E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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n/an/a 1.99E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50156760
PNG
((E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N...)
Show SMILES CC(NC(=O)c1ccccc1\N=C\c1c(O)ccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17+
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n/an/a 4.80E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM27507
PNG
(3-Pyridinecarboxamide | CHEMBL1140 | niacinamide |...)
Show SMILES NC(=O)c1cccnc1
Show InChI InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
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n/an/a 9.10E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM99917
PNG
(4-tert-butyl-N-(4-(5-(dimethylamino)pentanamido)ph...)
Show SMILES CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)/p+1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304351
PNG
(6-methoxy-1-(3-methoxy-prop-1-ynyl)-2-methyl-1,2,3...)
Show SMILES COCC#CC1N(C)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C15H19NO3/c1-16-7-6-11-9-15(19-3)14(17)10-12(11)13(16)5-4-8-18-2/h9-10,13,17H,6-8H2,1-3H3
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n/an/a 1.30E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/a 2.40E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304352
PNG
(6-methoxy-2-(4-methoxy-benzyl)-1-(3-methoxy-prop-1...)
Show SMILES COCC#CC1N(Cc2ccc(OC)cc2)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C22H25NO4/c1-25-12-4-5-20-19-14-21(24)22(27-3)13-17(19)10-11-23(20)15-16-6-8-18(26-2)9-7-16/h6-9,13-14,20,24H,10-12,15H2,1-3H3
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n/an/a 2.60E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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n/an/a>6.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50378583
PNG
(SURFACTIN)
Show SMILES CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Show InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
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n/an/a>7.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of yeast Hst2 by fluorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304357
PNG
(4-(4-ethylphenoxy)-butyric acid 6-oxo-6H-benzo[c]c...)
Show SMILES CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1
Show InChI InChI=1S/C25H24O5/c1-2-17-9-11-18(12-10-17)28-15-5-8-24(26)29-19-13-14-21-20-6-3-4-7-22(20)25(27)30-23(21)16-19/h3-4,6-7,9-14,16,24,26H,2,5,8,15H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304355
PNG
(3,4,6-trichloro-2-(2,5-dichloro-6-hydroxy-3-methyl...)
Show SMILES Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
Show InChI InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Mixed inhibition of yeast Hst2 using Acetyl-lysine substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304355
PNG
(3,4,6-trichloro-2-(2,5-dichloro-6-hydroxy-3-methyl...)
Show SMILES Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
Show InChI InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304357
PNG
(4-(4-ethylphenoxy)-butyric acid 6-oxo-6H-benzo[c]c...)
Show SMILES CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1
Show InChI InChI=1S/C25H24O5/c1-2-17-9-11-18(12-10-17)28-15-5-8-24(26)29-19-13-14-21-20-6-3-4-7-22(20)25(27)30-23(21)16-19/h3-4,6-7,9-14,16,24,26H,2,5,8,15H2,1H3
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6.30E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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3.00E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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3.90E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304351
PNG
(6-methoxy-1-(3-methoxy-prop-1-ynyl)-2-methyl-1,2,3...)
Show SMILES COCC#CC1N(C)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C15H19NO3/c1-16-7-6-11-9-15(19-3)14(17)10-12(11)13(16)5-4-8-18-2/h9-10,13,17H,6-8H2,1-3H3
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4.20E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Mixed inhibition of yeast Hst2 using NAD+ substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304351
PNG
(6-methoxy-1-(3-methoxy-prop-1-ynyl)-2-methyl-1,2,3...)
Show SMILES COCC#CC1N(C)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C15H19NO3/c1-16-7-6-11-9-15(19-3)14(17)10-12(11)13(16)5-4-8-18-2/h9-10,13,17H,6-8H2,1-3H3
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4.30E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242443
PNG
(CID44560107 | [amino({[(5S)-5-{[(2S)-1-[(2S)-2-{[(...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C49H90N20O15/c1-26(46(82)69-22-10-15-34(69)44(80)65-31(14-9-21-59-49(56)57)41(77)64-30(12-4-7-19-51)42(78)66-32(47(83)84)16-17-35(53)72)62-40(76)29(13-5-8-20-58-48(54)55)63-37(74)24-60-36(73)23-61-45(81)38(27(2)71)68-43(79)33(25-70)67-39(75)28(52)11-3-6-18-50/h26-34,38,70-71H,3-25,50-52H2,1-2H3,(H2,53,72)(H,60,73)(H,61,81)(H,62,76)(H,63,74)(H,64,77)(H,65,80)(H,66,78)(H,67,75)(H,68,79)(H,83,84)(H4,54,55,58)(H4,56,57,59)/p+1/t26-,27+,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242433
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H90N18O16/c1-27(48(82)68-23-11-16-36(68)46(80)64-33(15-10-22-58-50(55)56)43(77)63-32(13-5-8-20-52)44(78)65-34(49(83)84)17-18-37(54)72)61-42(76)31(14-6-9-21-57-29(3)71)62-39(74)25-59-38(73)24-60-47(81)40(28(2)70)67-45(79)35(26-69)66-41(75)30(53)12-4-7-19-51/h27-28,30-36,40,69-70H,4-26,51-53H2,1-3H3,(H2,54,72)(H,57,71)(H,59,73)(H,60,81)(H,61,76)(H,62,74)(H,63,77)(H,64,80)(H,65,78)(H,66,75)(H,67,79)(H,83,84)(H4,55,56,58)/t27-,28+,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
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n/an/an/a 2.10E+4n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242434
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CF)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H89FN18O16/c1-27(48(83)69-22-10-15-35(69)46(81)65-32(14-9-21-59-50(56)57)43(78)64-31(12-4-7-19-53)44(79)66-33(49(84)85)16-17-36(55)72)62-42(77)30(13-5-8-20-58-37(73)23-51)63-39(75)25-60-38(74)24-61-47(82)40(28(2)71)68-45(80)34(26-70)67-41(76)29(54)11-3-6-18-52/h27-35,40,70-71H,3-26,52-54H2,1-2H3,(H2,55,72)(H,58,73)(H,60,74)(H,61,82)(H,62,77)(H,63,75)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,80)(H,84,85)(H4,56,57,59)/t27-,28+,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242435
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C49H89N19O16/c1-26(46(81)68-22-10-15-34(68)44(79)64-31(14-9-21-57-48(54)55)41(76)63-30(12-4-7-19-51)42(77)65-32(47(82)83)16-17-35(53)71)61-40(75)29(13-5-8-20-58-49(56)84)62-37(73)24-59-36(72)23-60-45(80)38(27(2)70)67-43(78)33(25-69)66-39(74)28(52)11-3-6-18-50/h26-34,38,69-70H,3-25,50-52H2,1-2H3,(H2,53,71)(H,59,72)(H,60,80)(H,61,75)(H,62,73)(H,63,76)(H,64,79)(H,65,77)(H,66,74)(H,67,78)(H,82,83)(H4,54,55,57)(H3,56,58,84)/t26-,27+,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242436
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H90N18O15S/c1-27(48(81)68-23-11-16-36(68)46(79)64-33(15-10-22-58-50(55)56)43(76)63-32(13-5-8-20-52)44(77)65-34(49(82)83)17-18-37(54)71)61-42(75)31(14-6-9-21-57-29(3)84)62-39(73)25-59-38(72)24-60-47(80)40(28(2)70)67-45(78)35(26-69)66-41(74)30(53)12-4-7-19-51/h27-28,30-36,40,69-70H,4-26,51-53H2,1-3H3,(H2,54,71)(H,57,84)(H,59,72)(H,60,80)(H,61,75)(H,62,73)(H,63,76)(H,64,79)(H,65,77)(H,66,74)(H,67,78)(H,82,83)(H4,55,56,58)/t27-,28+,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242437
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C51H92N18O16/c1-4-38(73)58-22-10-7-15-31(63-40(75)26-60-39(74)25-61-48(82)41(29(3)71)68-46(80)35(27-70)67-42(76)30(54)13-5-8-20-52)43(77)62-28(2)49(83)69-24-12-17-36(69)47(81)65-33(16-11-23-59-51(56)57)44(78)64-32(14-6-9-21-53)45(79)66-34(50(84)85)18-19-37(55)72/h28-36,41,70-71H,4-27,52-54H2,1-3H3,(H2,55,72)(H,58,73)(H,60,74)(H,61,82)(H,62,77)(H,63,75)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,80)(H,84,85)(H4,56,57,59)/t28-,29+,30-,31-,32-,33-,34-,35-,36-,41-/m0/s1
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n/an/an/a 8.60E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242438
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C(F)F)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H88F2N18O16/c1-26(48(84)70-22-10-15-34(70)45(81)66-31(14-9-21-60-50(57)58)42(78)65-30(12-4-7-19-54)43(79)67-32(49(85)86)16-17-35(56)73)63-41(77)29(13-5-8-20-59-47(83)39(51)52)64-37(75)24-61-36(74)23-62-46(82)38(27(2)72)69-44(80)33(25-71)68-40(76)28(55)11-3-6-18-53/h26-34,38-39,71-72H,3-25,53-55H2,1-2H3,(H2,56,73)(H,59,83)(H,61,74)(H,62,82)(H,63,77)(H,64,75)(H,65,78)(H,66,81)(H,67,79)(H,68,76)(H,69,80)(H,85,86)(H4,57,58,60)/t26-,27+,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242439
PNG
((1-{[(5S)-5-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-ami...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=[NH2+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H91N19O15/c1-27(48(82)69-23-11-16-36(69)46(80)65-33(15-10-22-59-50(56)57)43(77)64-32(13-5-8-20-52)44(78)66-34(49(83)84)17-18-37(55)72)62-42(76)31(14-6-9-21-58-29(3)53)63-39(74)25-60-38(73)24-61-47(81)40(28(2)71)68-45(79)35(26-70)67-41(75)30(54)12-4-7-19-51/h27-28,30-36,40,70-71H,4-26,51-52,54H2,1-3H3,(H2,53,58)(H2,55,72)(H,60,73)(H,61,81)(H,62,76)(H,63,74)(H,64,77)(H,65,80)(H,66,78)(H,67,75)(H,68,79)(H,83,84)(H4,56,57,59)/p+1/t27-,28+,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242442
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H87F3N18O16/c1-26(46(84)71-22-10-15-34(71)44(82)67-31(14-9-21-61-49(58)59)41(79)66-30(12-4-7-19-55)42(80)68-32(47(85)86)16-17-35(57)74)64-40(78)29(13-5-8-20-60-48(87)50(51,52)53)65-37(76)24-62-36(75)23-63-45(83)38(27(2)73)70-43(81)33(25-72)69-39(77)28(56)11-3-6-18-54/h26-34,38,72-73H,3-25,54-56H2,1-2H3,(H2,57,74)(H,60,87)(H,62,75)(H,63,83)(H,64,78)(H,65,76)(H,66,79)(H,67,82)(H,68,80)(H,69,77)(H,70,81)(H,85,86)(H4,58,59,61)/t26-,27+,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242441
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(...)
Show SMILES CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C52H94N18O16/c1-4-13-39(74)59-23-10-7-16-32(64-41(76)27-61-40(75)26-62-49(83)42(30(3)72)69-47(81)36(28-71)68-43(77)31(55)14-5-8-21-53)44(78)63-29(2)50(84)70-25-12-18-37(70)48(82)66-34(17-11-24-60-52(57)58)45(79)65-33(15-6-9-22-54)46(80)67-35(51(85)86)19-20-38(56)73/h29-37,42,71-72H,4-28,53-55H2,1-3H3,(H2,56,73)(H,59,74)(H,61,75)(H,62,83)(H,63,78)(H,64,76)(H,65,79)(H,66,82)(H,67,80)(H,68,77)(H,69,81)(H,85,86)(H4,57,58,60)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,42-/m0/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50242440
PNG
((2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-{...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C50H90N18O17/c1-27(48(83)68-22-10-15-35(68)46(81)64-32(14-9-21-58-50(55)56)43(78)63-31(12-4-7-19-52)44(79)65-33(49(84)85)16-17-36(54)72)61-42(77)30(13-5-8-20-57-39(75)26-70)62-38(74)24-59-37(73)23-60-47(82)40(28(2)71)67-45(80)34(25-69)66-41(76)29(53)11-3-6-18-51/h27-35,40,69-71H,3-26,51-53H2,1-2H3,(H2,54,72)(H,57,75)(H,59,73)(H,60,82)(H,61,77)(H,62,74)(H,63,78)(H,64,81)(H,65,79)(H,66,76)(H,67,80)(H,84,85)(H4,55,56,58)/t27-,28+,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/an/a 3.30E+3n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair