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Compile Data Set for Download or QSAR

Found 591 hits with Last Name = 'lind' and Initial = 'ke'   
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
Collagenase


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431093
PNG
(CHEMBL2338810)
Show SMILES CS(=O)(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
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n/an/a 1.10n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431121
PNG
(CHEMBL2332037)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33)
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n/an/a 1.30n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431118
PNG
(CHEMBL2332041)
Show SMILES CC(C)(C)OC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31)
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n/an/a 1.80n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431097
PNG
(CHEMBL2332039)
Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
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n/an/a 2.70n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431118
PNG
(CHEMBL2332041)
Show SMILES CC(C)(C)OC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31)
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n/an/a 3.20n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431097
PNG
(CHEMBL2332039)
Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
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n/an/a 3.60n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431097
PNG
(CHEMBL2332039)
Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
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n/an/a 4n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431093
PNG
(CHEMBL2338810)
Show SMILES CS(=O)(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
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n/an/a 4.30n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 4.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431117
PNG
(CHEMBL2332042)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(s4)C(O)=O)CC3)c2s1
Show InChI InChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29)
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n/an/a 4.40n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431119
PNG
(CHEMBL2332040)
Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C21H25N7O3S2/c1-2-23-20(30)14-3-4-15(32-14)21(31)24-5-6-27-7-9-28(10-8-27)19-17-13(25-12-26-19)11-16(33-17)18(22)29/h3-4,11-12H,2,5-10H2,1H3,(H2,22,29)(H,23,30)(H,24,31)
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n/an/a 4.80n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431121
PNG
(CHEMBL2332037)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33)
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n/an/a 4.90n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431121
PNG
(CHEMBL2332037)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33)
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n/an/a 5.30n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431115
PNG
(CHEMBL2332044)
Show SMILES CC(C)(C)OC(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C19H27N5O3S/c1-19(2,3)27-18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(28-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
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n/an/a 5.40n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431116
PNG
(CHEMBL2332043)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1
Show InChI InChI=1S/C19H21N5O2S2/c20-17(25)15-10-13-16(28-15)18(23-11-22-13)24-7-4-12(5-8-24)3-6-21-19(26)14-2-1-9-27-14/h1-2,9-12H,3-8H2,(H2,20,25)(H,21,26)
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n/an/a 5.80n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431116
PNG
(CHEMBL2332043)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1
Show InChI InChI=1S/C19H21N5O2S2/c20-17(25)15-10-13-16(28-15)18(23-11-22-13)24-7-4-12(5-8-24)3-6-21-19(26)14-2-1-9-27-14/h1-2,9-12H,3-8H2,(H2,20,25)(H,21,26)
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n/an/a 6.5n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431118
PNG
(CHEMBL2332041)
Show SMILES CC(C)(C)OC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31)
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n/an/a 6.70n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431093
PNG
(CHEMBL2338810)
Show SMILES CS(=O)(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
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n/an/a 7.20n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431116
PNG
(CHEMBL2332043)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1
Show InChI InChI=1S/C19H21N5O2S2/c20-17(25)15-10-13-16(28-15)18(23-11-22-13)24-7-4-12(5-8-24)3-6-21-19(26)14-2-1-9-27-14/h1-2,9-12H,3-8H2,(H2,20,25)(H,21,26)
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n/an/a 7.60n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 8.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431120
PNG
(CHEMBL2332038)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C23H27N7O3S/c1-2-25-22(32)15-4-3-5-16(12-15)23(33)26-6-7-29-8-10-30(11-9-29)21-19-17(27-14-28-21)13-18(34-19)20(24)31/h3-5,12-14H,2,6-11H2,1H3,(H2,24,31)(H,25,32)(H,26,33)
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n/an/a 10n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431096
PNG
(CHEMBL2332055)
Show SMILES CC(C)(C)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
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n/an/a 10n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431117
PNG
(CHEMBL2332042)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(s4)C(O)=O)CC3)c2s1
Show InChI InChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431117
PNG
(CHEMBL2332042)
Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(s4)C(O)=O)CC3)c2s1
Show InChI InChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29)
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n/an/a 14n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431096
PNG
(CHEMBL2332055)
Show SMILES CC(C)(C)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
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n/an/a 15n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431095
PNG
(CHEMBL2338808)
Show SMILES CC(C)(C)C(=O)NCCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C20H29N5O2S/c1-20(2,3)19(27)22-8-4-5-13-6-9-25(10-7-13)18-16-14(23-12-24-18)11-15(28-16)17(21)26/h11-13H,4-10H2,1-3H3,(H2,21,26)(H,22,27)
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n/an/a 16n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021695
PNG
(CHEMBL3298195)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NC(C)c2ccc(Br)cc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:29:31:36.37:34,38:37:31.32:34|
Show InChI InChI=1S/C36H36BrF3N8O2/c1-3-41-31(50)35(17-24-7-4-5-8-25(24)18-35)46-33-43-32(42-21(2)22-11-13-27(37)14-12-22)44-34(45-33)48-20-28-16-29(48)19-47(28)30(49)23-9-6-10-26(15-23)36(38,39)40/h4-15,21,28-29H,3,16-20H2,1-2H3,(H,41,50)(H2,42,43,44,45,46)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431094
PNG
(CHEMBL2338809)
Show SMILES CC(C)(C)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C18H26N6O2S/c1-18(2,3)17(26)20-4-5-23-6-8-24(9-7-23)16-14-12(21-11-22-16)10-13(27-14)15(19)25/h10-11H,4-9H2,1-3H3,(H2,19,25)(H,20,26)
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n/an/a 17n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431115
PNG
(CHEMBL2332044)
Show SMILES CC(C)(C)OC(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C19H27N5O3S/c1-19(2,3)27-18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(28-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
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n/an/a 17n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50091694
PNG
(CHEMBL3582359)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO
Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021698
PNG
(CHEMBL3298198)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1ccccc1OC(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35|
Show InChI InChI=1S/C35H35Cl2F3N8O4S/c1-2-41-30(49)34(17-22-7-3-4-8-23(22)18-34)46-32-43-31(42-14-13-21-11-12-26(36)27(37)15-21)44-33(45-32)47-19-25-16-24(47)20-48(25)53(50,51)29-10-6-5-9-28(29)52-35(38,39)40/h3-12,15,24-25H,2,13-14,16-20H2,1H3,(H,41,49)(H2,42,43,44,45,46)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431119
PNG
(CHEMBL2332040)
Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C21H25N7O3S2/c1-2-23-20(30)14-3-4-15(32-14)21(31)24-5-6-27-7-9-28(10-8-27)19-17-13(25-12-26-19)11-16(33-17)18(22)29/h3-4,11-12H,2,5-10H2,1H3,(H2,22,29)(H,23,30)(H,24,31)
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n/an/a 23n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
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