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Compile Data Set for Download or QSAR

Found 48 hits Enz. Inhib. hit(s) with all data for entry = 50010551   
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
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540056
PNG
(CHEMBL4638983)
Show SMILES CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-32(41)35-27-20-19-25-31(33(38)36-30-23-16-13-17-24-30)37-34(39)40-28-29-21-14-12-15-22-29/h12-17,21-24,31H,2-11,18-20,25-28H2,1H3,(H,35,41)(H,36,38)(H,37,39)
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n/an/a 20n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50540060
PNG
(CHEMBL4632578)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#7]-c1cc(cc(c1)-[#6](=O)-[#7]-c1cccc(c1)-[#6](=O)-[#7]-c1ccc(c2cc(cc(c12)S([#8-])(=O)=O)S([#8-])(=O)=O)S([#8-])(=O)=O)-[#6](=O)-[#7]-c1cccc(c1)-[#6](=O)-[#7]-c1ccc(c2cc(cc(c12)S([#8-])(=O)=O)S([#8-])(=O)=O)S([#8-])(=O)=O
Show InChI InChI=1S/C42H31N5O22S6/c43-24-12-22(41(50)44-25-5-1-3-20(14-25)39(48)46-31-7-9-33(72(58,59)60)29-16-27(70(52,53)54)18-35(37(29)31)74(64,65)66)11-23(13-24)42(51)45-26-6-2-4-21(15-26)40(49)47-32-8-10-34(73(61,62)63)30-17-28(71(55,56)57)19-36(38(30)32)75(67,68)69/h1-19H,43H2,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/p-6
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n/an/a 93n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540057
PNG
(CHEMBL4636862)
Show SMILES OC(=O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1 |r|
Show InChI InChI=1S/C31H39FN6O6S2/c32-21-7-5-10-23(18-21)46(43,44)38-26(13-3-4-15-33-31(45)34-16-14-28(39)40)29(41)37-27(30(42)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,38H,3-4,6,8-9,13-17H2,(H,36,42)(H,37,41)(H,39,40)(H2,33,34,45)/t26-,27-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50004135
PNG
(CHEMBL3236132)
Show SMILES NC(=O)c1ccccc1Nc1cccc(c1)-c1cn(CCC2CCCC2)nn1
Show InChI InChI=1S/C22H25N5O/c23-22(28)19-10-3-4-11-20(19)24-18-9-5-8-17(14-18)21-15-27(26-25-21)13-12-16-6-1-2-7-16/h3-5,8-11,14-16,24H,1-2,6-7,12-13H2,(H2,23,28)
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n/an/a 570n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50041529
PNG
(CHEMBL3358391)
Show SMILES Brc1ccncc1NC(=O)c1cccc(c1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C22H15BrN2O/c23-20-10-11-24-14-21(20)25-22(26)19-7-3-6-17(13-19)18-9-8-15-4-1-2-5-16(15)12-18/h1-14H,(H,25,26)
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n/an/a 600n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50392111
PNG
(CHEMBL2152613)
Show SMILES NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1
Show InChI InChI=1S/C21H20N2O2/c22-21(24)19-11-4-5-12-20(19)23-17-9-6-10-18(15-17)25-14-13-16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H2,22,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50395314
PNG
(CHEMBL2164014)
Show SMILES CCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50540059
PNG
(CHEMBL4645806)
Show SMILES CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C35H64N6O9/c1-4-5-6-7-8-9-10-11-12-13-14-20-29(44)37-21-16-15-18-26(38-33(47)28-19-17-22-41(28)34(48)24(2)36)31(45)39-27(23-42)32(46)40-30(25(3)43)35(49)50/h24-28,30,42-43H,4-23,36H2,1-3H3,(H,37,44)(H,38,47)(H,39,45)(H,40,46)(H,49,50)/t24-,25+,26-,27-,28-,30-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 6 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50540058
PNG
(CHEMBL4636618)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C52H95N19O17S/c1-26(63-50(86)41(29(4)74)71-47(83)35(17-18-37(56)75)67-43(79)31(55)13-6-9-19-53)42(78)66-34(16-12-22-60-52(57)58)45(81)68-33(15-8-11-21-59-30(5)89)46(82)69-36(25-72)48(84)70-40(28(3)73)49(85)62-23-38(76)61-24-39(77)65-32(14-7-10-20-54)44(80)64-27(2)51(87)88/h26-29,31-36,40-41,72-74H,6-25,53-55H2,1-5H3,(H2,56,75)(H,59,89)(H,61,76)(H,62,85)(H,63,86)(H,64,80)(H,65,77)(H,66,78)(H,67,79)(H,68,81)(H,69,82)(H,70,84)(H,71,83)(H,87,88)(H4,57,58,60)/t26-,27-,28+,29+,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 3 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50540058
PNG
(CHEMBL4636618)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C52H95N19O17S/c1-26(63-50(86)41(29(4)74)71-47(83)35(17-18-37(56)75)67-43(79)31(55)13-6-9-19-53)42(78)66-34(16-12-22-60-52(57)58)45(81)68-33(15-8-11-21-59-30(5)89)46(82)69-36(25-72)48(84)70-40(28(3)73)49(85)62-23-38(76)61-24-39(77)65-32(14-7-10-20-54)44(80)64-27(2)51(87)88/h26-29,31-36,40-41,72-74H,6-25,53-55H2,1-5H3,(H2,56,75)(H,59,89)(H,61,76)(H,62,85)(H,63,86)(H,64,80)(H,65,77)(H,66,78)(H,67,79)(H,68,81)(H,69,82)(H,70,84)(H,71,83)(H,87,88)(H4,57,58,60)/t26-,27-,28+,29+,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540058
PNG
(CHEMBL4636618)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C52H95N19O17S/c1-26(63-50(86)41(29(4)74)71-47(83)35(17-18-37(56)75)67-43(79)31(55)13-6-9-19-53)42(78)66-34(16-12-22-60-52(57)58)45(81)68-33(15-8-11-21-59-30(5)89)46(82)69-36(25-72)48(84)70-40(28(3)73)49(85)62-23-38(76)61-24-39(77)65-32(14-7-10-20-54)44(80)64-27(2)51(87)88/h26-29,31-36,40-41,72-74H,6-25,53-55H2,1-5H3,(H2,56,75)(H,59,89)(H,61,76)(H,62,85)(H,63,86)(H,64,80)(H,65,77)(H,66,78)(H,67,79)(H,68,81)(H,69,82)(H,70,84)(H,71,83)(H,87,88)(H4,57,58,60)/t26-,27-,28+,29+,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540060
PNG
(CHEMBL4632578)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#7]-c1cc(cc(c1)-[#6](=O)-[#7]-c1cccc(c1)-[#6](=O)-[#7]-c1ccc(c2cc(cc(c12)S([#8-])(=O)=O)S([#8-])(=O)=O)S([#8-])(=O)=O)-[#6](=O)-[#7]-c1cccc(c1)-[#6](=O)-[#7]-c1ccc(c2cc(cc(c12)S([#8-])(=O)=O)S([#8-])(=O)=O)S([#8-])(=O)=O
Show InChI InChI=1S/C42H31N5O22S6/c43-24-12-22(41(50)44-25-5-1-3-20(14-25)39(48)46-31-7-9-33(72(58,59)60)29-16-27(70(52,53)54)18-35(37(29)31)74(64,65)66)11-23(13-24)42(51)45-26-6-2-4-21(15-26)40(49)47-32-8-10-34(73(61,62)63)30-17-28(71(55,56)57)19-36(38(30)32)75(67,68)69/h1-19H,43H2,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/p-6
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n/an/a 2.26E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540054
PNG
(CHEMBL4644788)
Show SMILES CCSc1ccc(CSc2cccc(c2)C(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C23H20N2OS2/c1-2-27-21-12-8-18(9-13-21)16-28-22-5-3-4-19(14-22)23(26)25-20-10-6-17(15-24)7-11-20/h3-14H,2,16H2,1H3,(H,25,26)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50193073
PNG
(CHEMBL2397737)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11|
Show InChI InChI=1S/C51H40N6O23S6.6Na/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;;;;;;/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-;;;;;;
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n/an/a 2.60E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50276143
PNG
(CHEMBL4128547)
Show SMILES CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C37H69N7O7S/c1-3-4-5-6-7-8-9-10-11-12-13-22-31(52)40-24-17-15-20-30(36(50)44-33(27(2)45)37(51)41-26-32(46)47)43-35(49)29(19-14-16-23-38)42-34(48)28-21-18-25-39-28/h27-30,33,39,45H,3-26,38H2,1-2H3,(H,40,52)(H,41,51)(H,42,48)(H,43,49)(H,44,50)(H,46,47)/t27-,28+,29+,30+,33+/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 6 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540053
PNG
(CHEMBL4633871)
Show SMILES Clc1ccc(Cl)c(c1)-c1cc(\C=C(/C#N)C(=O)Nc2cccc3ncccc23)co1
Show InChI InChI=1S/C23H13Cl2N3O2/c24-16-6-7-19(25)18(11-16)22-10-14(13-30-22)9-15(12-26)23(29)28-21-5-1-4-20-17(21)3-2-8-27-20/h1-11,13H,(H,28,29)/b15-9+
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n/an/a 3.50E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM227596
PNG
(AEM2)
Show SMILES O=C(NCc1cccnc1)c1ccc2NC(C3C4CCC(C4)C3c2c1)c1ccccc1
Show InChI InChI=1S/C27H27N3O/c31-27(29-16-17-5-4-12-28-15-17)21-10-11-23-22(14-21)24-19-8-9-20(13-19)25(24)26(30-23)18-6-2-1-3-7-18/h1-7,10-12,14-15,19-20,24-26,30H,8-9,13,16H2,(H,29,31)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50400733
PNG
(CHEMBL2203548)
Show SMILES Clc1cccc(-c2ccc(\C=C3/C(=O)NC(=S)N(CC=C)C3=O)o2)c1Cl
Show InChI InChI=1S/C18H12Cl2N2O3S/c1-2-8-22-17(24)12(16(23)21-18(22)26)9-10-6-7-14(25-10)11-4-3-5-13(19)15(11)20/h2-7,9H,1,8H2,(H,21,23,26)/b12-9+
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n/an/a 5.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-5, mitochondrial


(Homo sapiens (Human))		BDBM50255722
PNG
(CHEMBL4063885)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=S)CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C54H97N19O19S/c1-27(65-52(90)43(30(4)76)73-49(87)35(16-17-37(58)77)69-45(83)31(57)12-5-8-20-55)44(82)68-34(15-11-23-62-54(59)60)47(85)70-33(14-7-10-22-61-40(93)18-19-41(80)81)48(86)71-36(26-74)50(88)72-42(29(3)75)51(89)64-24-38(78)63-25-39(79)67-32(13-6-9-21-56)46(84)66-28(2)53(91)92/h27-36,42-43,74-76H,5-26,55-57H2,1-4H3,(H2,58,77)(H,61,93)(H,63,78)(H,64,89)(H,65,90)(H,66,84)(H,67,79)(H,68,82)(H,69,83)(H,70,85)(H,71,86)(H,72,88)(H,73,87)(H,80,81)(H,91,92)(H4,59,60,62)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,42-,43-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 5 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM55148
PNG
(5-(1H-indol-2-ylmethylene)-2-thioxo-hexahydropyrim...)
Show SMILES O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1 |(8.1,-1.07,;9.64,-1.07,;10.41,-2.41,;11.95,-2.41,;12.72,-3.74,;12.72,-1.07,;11.95,.26,;12.72,1.59,;10.41,.26,;9.64,1.59,;8.1,1.59,;7.2,.35,;5.75,.82,;4.41,.05,;3.08,.82,;3.08,2.36,;4.41,3.13,;5.75,2.36,;7.2,2.83,)|
Show InChI InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6,14H,(H2,15,16,17,18,19)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540051
PNG
(CHEMBL4638944)
Show SMILES NC(=O)c1ccccc1Nc1cccc(c1)-c1cn(Cc2ccccc2)nn1
Show InChI InChI=1S/C22H19N5O/c23-22(28)19-11-4-5-12-20(19)24-18-10-6-9-17(13-18)21-15-27(26-25-21)14-16-7-2-1-3-8-16/h1-13,15,24H,14H2,(H2,23,28)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346551
PNG
(CHEMBL1795371)
Show SMILES O=[#6]1-[#7]-[#6](=S)-[#7]-[#6](=O)\[#6]-1=[#6]/c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2O2S/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		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+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50400733
PNG
(CHEMBL2203548)
Show SMILES Clc1cccc(-c2ccc(\C=C3/C(=O)NC(=S)N(CC=C)C3=O)o2)c1Cl
Show InChI InChI=1S/C18H12Cl2N2O3S/c1-2-8-22-17(24)12(16(23)21-18(22)26)9-10-6-7-14(25-10)11-4-3-5-13(19)15(11)20/h2-7,9H,1,8H2,(H,21,23,26)/b12-9+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50008859
PNG
(CHEMBL3222141)
Show SMILES Brc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCCC2)c1
Show InChI InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
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n/an/a 1.25E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346541
PNG
(CHEMBL1797749)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCCC2)c1
Show InChI InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
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n/an/a 1.55E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50297159
PNG
(2-(phenylamino)benzamide | CHEMBL561194)
Show SMILES NC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H12N2O/c14-13(16)11-8-4-5-9-12(11)15-10-6-2-1-3-7-10/h1-9,15H,(H2,14,16)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM55148
PNG
(5-(1H-indol-2-ylmethylene)-2-thioxo-hexahydropyrim...)
Show SMILES O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1 |(8.1,-1.07,;9.64,-1.07,;10.41,-2.41,;11.95,-2.41,;12.72,-3.74,;12.72,-1.07,;11.95,.26,;12.72,1.59,;10.41,.26,;9.64,1.59,;8.1,1.59,;7.2,.35,;5.75,.82,;4.41,.05,;3.08,.82,;3.08,2.36,;4.41,3.13,;5.75,2.36,;7.2,2.83,)|
Show InChI InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6,14H,(H2,15,16,17,18,19)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50193073
PNG
(CHEMBL2397737)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11|
Show InChI InChI=1S/C51H40N6O23S6.6Na/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;;;;;;/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-;;;;;;
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n/an/a 2.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		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 2.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50216685
PNG
((4-chlorophenyl)(4-(8-nitroquinolin-5-yl)piperazin...)
Show SMILES [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Cl)cc2)c2cccnc12
Show InChI InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
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n/an/a 3.50E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50396052
PNG
(CHEMBL2170195)
Show SMILES O=C1N(CCNCCCNCCCNCCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c2cccc3cccc1c23
Show InChI InChI=1S/C34H35N5O4/c40-31-25-11-1-7-23-8-2-12-26(29(23)25)32(41)38(31)21-19-36-17-5-15-35-16-6-18-37-20-22-39-33(42)27-13-3-9-24-10-4-14-28(30(24)27)34(39)43/h1-4,7-14,35-37H,5-6,15-22H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50540055
PNG
(CHEMBL4640052)
Show SMILES Oc1c(Br)cc(\C=C2\C(=O)Nc3c2ccc(Cl)c3Cl)cc1Br
Show InChI InChI=1S/C15H7Br2Cl2NO2/c16-9-4-6(5-10(17)14(9)21)3-8-7-1-2-11(18)12(19)13(7)20-15(8)22/h1-5,21H,(H,20,22)/b8-3+
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n/an/a 4.00E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-5, mitochondrial


(Homo sapiens (Human))		BDBM50193073
PNG
(CHEMBL2397737)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11|
Show InChI InChI=1S/C51H40N6O23S6.6Na/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;;;;;;/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-;;;;;;
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n/an/a 4.70E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 5 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50346551
PNG
(CHEMBL1795371)
Show SMILES O=[#6]1-[#7]-[#6](=S)-[#7]-[#6](=O)\[#6]-1=[#6]/c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2O2S/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)
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n/an/a 5.10E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50540052
PNG
(CHEMBL4646344)
Show SMILES C[C@H](NC(=O)[C@@H](CCCCNC(=S)CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NC(=O)OCc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C40H46N6O6S/c1-28(37(41)47)44-39(49)35(46-40(50)52-27-30-15-6-3-7-16-30)21-10-11-23-42-36(53)26-43-38(48)33-19-8-9-20-34(33)45-31-17-12-18-32(25-31)51-24-22-29-13-4-2-5-14-29/h2-9,12-20,25,28,35,45H,10-11,21-24,26-27H2,1H3,(H2,41,47)(H,42,53)(H,43,48)(H,44,49)(H,46,50)/t28-,35+/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		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 6.70E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 3 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50297159
PNG
(2-(phenylamino)benzamide | CHEMBL561194)
Show SMILES NC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H12N2O/c14-13(16)11-8-4-5-9-12(11)15-10-6-2-1-3-7-10/h1-9,15H,(H2,14,16)
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n/an/a 7.40E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50392074
PNG
(CHEMBL2152577)
Show SMILES NC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H18N2O2/c21-20(23)18-8-4-5-9-19(18)22-16-10-12-17(13-11-16)24-14-15-6-2-1-3-7-15/h1-13,22H,14H2,(H2,21,23)
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n/an/a 7.40E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 2 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50392074
PNG
(CHEMBL2152577)
Show SMILES NC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C20H18N2O2/c21-20(23)18-8-4-5-9-19(18)22-16-10-12-17(13-11-16)24-14-15-6-2-1-3-7-15/h1-13,22H,14H2,(H2,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50193073
PNG
(CHEMBL2397737)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11|
Show InChI InChI=1S/C51H40N6O23S6.6Na/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;;;;;;/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-;;;;;;
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 3 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50297159
PNG
(2-(phenylamino)benzamide | CHEMBL561194)
Show SMILES NC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H12N2O/c14-13(16)11-8-4-5-9-12(11)15-10-6-2-1-3-7-10/h1-9,15H,(H2,14,16)
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n/an/a 2.35E+5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 3 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50540050
PNG
(CHEMBL4646804)
Show SMILES Cn1nc(C(=O)N[C@H]2CC[C@H](O)CC2)c2cc(NCc3cc(F)c(F)cc3S(C)(=O)=O)ccc12 |r,wU:10.10,wD:7.6,(11.17,-18.21,;11.57,-16.73,;10.66,-15.47,;11.57,-14.22,;11.17,-12.73,;12.26,-11.64,;9.69,-12.33,;8.59,-13.42,;7.1,-13.02,;6.02,-14.11,;6.41,-15.6,;5.33,-16.69,;7.9,-16,;8.99,-14.91,;13.04,-14.7,;14.37,-13.93,;15.7,-14.69,;17.03,-13.93,;18.37,-14.69,;19.71,-13.93,;21.05,-14.7,;22.37,-13.92,;23.7,-14.7,;22.37,-12.39,;23.7,-11.62,;21.03,-11.62,;19.71,-12.39,;18.37,-11.62,;18.37,-10.08,;16.83,-11.62,;17.6,-12.95,;15.7,-16.24,;14.38,-17.01,;13.04,-16.25,)|
Show InChI InChI=1S/C23H26F2N4O4S/c1-29-20-8-5-15(26-12-13-9-18(24)19(25)11-21(13)34(2,32)33)10-17(20)22(28-29)23(31)27-14-3-6-16(30)7-4-14/h5,8-11,14,16,26,30H,3-4,6-7,12H2,1-2H3,(H,27,31)/t14-,16-
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n/an/an/an/a 650n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50540049
PNG
(CHEMBL4216938)
Show SMILES Cn1nc(-c2cnc3ccccc3c2)c2cc(NCc3cc(F)ccc3S(C)(=O)=O)ccc12
Show InChI InChI=1S/C25H21FN4O2S/c1-30-23-9-8-20(27-14-17-12-19(26)7-10-24(17)33(2,31)32)13-21(23)25(29-30)18-11-16-5-3-4-6-22(16)28-15-18/h3-13,15,27H,14H2,1-2H3
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n/an/an/an/a 400n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacylase sirtuin-6


(Homo sapiens (Human))		BDBM50540048
PNG
(CHEMBL4636092)
Show SMILES N1C(c2cccn2-c2ccccc12)c1cccnc1
Show InChI InChI=1S/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H
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n/an/an/an/a 3.80E+4n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 6 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50193072
PNG
(CHEMBL3906219)
Show SMILES COCCCn1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C20H25N5O2/c1-27-12-6-11-25-18(21)16(20(26)22-13-7-2-3-8-13)17-19(25)24-15-10-5-4-9-14(15)23-17/h4-5,9-10,13H,2-3,6-8,11-12,21H2,1H3,(H,22,26)
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n/an/an/an/a<1.00E+3n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50193048
PNG
(CHEMBL3934191)
Show SMILES CCc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc12 |(6.08,-32,;7.15,-33.1,;8.65,-32.73,;9.07,-31.25,;10.57,-30.87,;11.64,-31.98,;11.21,-33.45,;9.72,-33.83,;9.3,-35.31,;10.25,-36.51,;11.79,-36.46,;9.38,-37.79,;9.91,-39.24,;8.93,-40.42,;11.43,-39.5,;12.42,-38.33,;13.94,-38.59,;15.05,-37.51,;16.41,-38.24,;16.14,-39.76,;14.62,-39.97,;7.91,-37.37,;6.59,-38.19,;5.23,-37.46,;3.93,-38.27,;2.58,-37.55,;2.51,-36,;3.82,-35.2,;5.18,-35.92,;6.5,-35.11,;7.85,-35.83,)|
Show InChI InChI=1S/C24H25N5O2/c1-2-15-8-3-6-12-19(15)29-22(25)20(24(30)26-14-16-9-7-13-31-16)21-23(29)28-18-11-5-4-10-17(18)27-21/h3-6,8,10-12,16H,2,7,9,13-14,25H2,1H3,(H,26,30)
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n/an/an/an/a<1.00E+3n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50193077
PNG
(CHEMBL3941013)
Show SMILES Nc1c(c2nc3ccccc3nc2n1-c1ccc(F)cc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H15FN4O2S/c23-14-10-12-15(13-11-14)27-21(24)20(30(28,29)16-6-2-1-3-7-16)19-22(27)26-18-9-5-4-8-17(18)25-19/h1-13H,24H2
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n/an/an/an/a<1.00E+3n/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of sirtuin 1 (unknown origin)

Eur J Med Chem 161: 48-77 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.028
BindingDB Entry DOI: 10.7270/Q2W380VZ
More data for this
Ligand-Target Pair