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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'malo' and Initial = 'm'   
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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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0.0300n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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1.30n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155308
PNG
(CHEMBL3780791)
Show SMILES Cl.Cl.NCCCc1cc(Cl)cc2c1oc(CCc1cccc3ccccc13)cc2=O
Show InChI InChI=1S/C20H26N2O2/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17/h1-3,7-8,15-18,21H,4-6,9-13H2/t15-,16-,17-,18-/m0/s1
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1.17E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50051567
PNG
(5-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[2-(1H-...)
Show SMILES NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41-,42-/m1/s1
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1.65E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to sst4 receptor (unknown origin)


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155306
PNG
(CHEMBL3781875)
Show SMILES NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C17H21N3O2S/c1-17(2,3)18-10-14(21)20-9-8-12(20)15(22)16-19-11-6-4-5-7-13(11)23-16/h4-7,12,18H,8-10H2,1-3H3
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2.02E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to human sst4 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155305
PNG
(CHEMBL3782021)
Show SMILES CC(C)CC[C@]1(Cc2ccccc2)NC=C(C1=O)[C@@]1(Cc2ccccc2)NC=C(C1=O)[C@]1(CCCN)NC=C(C1=O)[C@@]1(CC(C)C)NC=C(Cc2ccccc2)C1=O |r,c:15,30,41,t:52|
Show InChI InChI=1/C49H57N5O4/c1-33(2)21-23-46(27-36-17-10-6-11-18-36)43(56)39(30-51-46)49(28-37-19-12-7-13-20-37)45(58)40(31-54-49)47(22-14-24-50)44(57)41(32-53-47)48(26-34(3)4)42(55)38(29-52-48)25-35-15-8-5-9-16-35/h5-13,15-20,29-34,51-54H,14,21-28,50H2,1-4H3/t46-,47+,48-,49-/s2
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2.05E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]-SRIF14 from human sst4 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155308
PNG
(CHEMBL3780791)
Show SMILES Cl.Cl.NCCCc1cc(Cl)cc2c1oc(CCc1cccc3ccccc13)cc2=O
Show InChI InChI=1S/C20H26N2O2/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17/h1-3,7-8,15-18,21H,4-6,9-13H2/t15-,16-,17-,18-/m0/s1
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2.66E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50051567
PNG
(5-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[2-(1H-...)
Show SMILES NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41-,42-/m1/s1
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4.52E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to sst2 receptor (unknown origin)


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155306
PNG
(CHEMBL3781875)
Show SMILES NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C17H21N3O2S/c1-17(2,3)18-10-14(21)20-9-8-12(20)15(22)16-19-11-6-4-5-7-13(11)23-16/h4-7,12,18H,8-10H2,1-3H3
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4.69E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to human sst2 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155309
PNG
(CHEMBL3780496)
Show SMILES NCCCc1cc(Cl)cc2C(=O)CC(CCc3cccc4ccccc34)Oc12
Show InChI InChI=1S/C18H24N2O2S/c21-17(13-7-9-23-11-13)16-6-3-8-20(16)18(22)15-10-12-4-1-2-5-14(12)19-15/h7,9,11-12,14-16,19H,1-6,8,10H2/t12-,14-,15-,16-/m0/s1
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6.85E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155309
PNG
(CHEMBL3780496)
Show SMILES NCCCc1cc(Cl)cc2C(=O)CC(CCc3cccc4ccccc34)Oc12
Show InChI InChI=1S/C18H24N2O2S/c21-17(13-7-9-23-11-13)16-6-3-8-20(16)18(22)15-10-12-4-1-2-5-14(12)19-15/h7,9,11-12,14-16,19H,1-6,8,10H2/t12-,14-,15-,16-/m0/s1
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7.09E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50050549
PNG
(GEPOTIDACIN | GSK2140944 | Gepotidacin)
Show SMILES O=c1ccc2ncc(=O)n3[C@H](CN4CCC(CC4)NCc4cc5CCCOc5cn4)Cn1c23 |r|
Show InChI InChI=1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/s2
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n/an/a 588n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50395320
PNG
(CHEMBL2164016)
Show SMILES CCCCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1 |r|
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/t10-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032645
PNG
(CHEMBL3354204)
Show SMILES CCCCCC1CC(=O)c2cc(Br)cc(Cl)c2O1
Show InChI InChI=1/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(15)7-12(16)14(11)18-10/h6-7,10H,2-5,8H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032636
PNG
(CHEMBL3354206)
Show SMILES COC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
Show InChI InChI=1/C14H14BrClO4/c1-19-13(18)4-2-3-9-7-12(17)10-5-8(16)6-11(15)14(10)20-9/h5-6,9H,2-4,7H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032635
PNG
(CHEMBL3354201)
Show SMILES Clc1cc(Br)c2OC(CCc3cccnc3)CC(=O)c2c1
Show InChI InChI=1/C16H13BrClNO2/c17-14-7-11(18)6-13-15(20)8-12(21-16(13)14)4-3-10-2-1-5-19-9-10/h1-2,5-7,9,12H,3-4,8H2
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent 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 4.30E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50395321
PNG
(CHEMBL2164015)
Show SMILES CCCCC[C@@H]1CC(=O)c2cc(Cl)cc(Br)c2O1 |r|
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/t10-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50395316
PNG
(CHEMBL2164005)
Show SMILES Clc1cc(Br)c2OC(CCc3ccccc3)CC(=O)c2c1
Show InChI InChI=1S/C17H14BrClO2/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50197682
PNG
(CHEMBL3944975)
Show SMILES CCCCCC1CC(=O)c2cc(ccc2O1)C1(N=N1)C(F)(F)F |c:19|
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of SIRT2 (unknown origin) by fluorescence-based assay


J Med Chem 59: 10794-10799 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01117
BindingDB Entry DOI: 10.7270/Q23J3FXP
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032638
PNG
(CHEMBL3354205)
Show SMILES COC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1
Show InChI InChI=1/C13H12BrClO4/c1-18-12(17)3-2-8-6-11(16)9-4-7(15)5-10(14)13(9)19-8/h4-5,8H,2-3,6H2,1H3
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n/an/a 9.60E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254140
PNG
(CHEMBL2382345)
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n/an/a 9.97E+3n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254148
PNG
(CHEMBL4082602)
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n/an/a 1.07E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032646
PNG
(CHEMBL3354214)
Show SMILES Cc1noc(CCC2CC(=O)c3cc(Cl)cc(Br)c3O2)n1
Show InChI InChI=1/C14H12BrClN2O3/c1-7-17-13(21-18-7)3-2-9-6-12(19)10-4-8(16)5-11(15)14(10)20-9/h4-5,9H,2-3,6H2,1H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254150
PNG
(CHEMBL4097890)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50393504
PNG
(CHEMBL2159976)
Show SMILES COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
Show InChI InChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1
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n/an/a 1.97E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254151
PNG
(CHEMBL4103746)
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n/an/a 2.23E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50393503
PNG
(CHEMBL2158050)
Show SMILES COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
Show InChI InChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1
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n/an/a 2.36E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254142
PNG
(CHEMBL2382287)
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n/an/a 2.49E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254159
PNG
(CHEMBL4079869)
KEGG

UniProtKB/SwissProt

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n/an/a 2.50E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50032647
PNG
(CHEMBL3354221)
Show SMILES CC(=O)Nc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O
Show InChI InChI=1S/C19H15BrClNO3/c1-11(23)22-17-16(8-7-12-5-3-2-4-6-12)25-19-14(18(17)24)9-13(21)10-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,22,23)
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n/an/a 2.87E+4n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay


J Med Chem 57: 9870-88 (2014)


Article DOI: 10.1021/jm500930h
BindingDB Entry DOI: 10.7270/Q2ST7RG2
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254158
PNG
(CHEMBL4078201)
KEGG

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n/an/a 4.50E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254139
PNG
(CHEMBL4064317)
KEGG

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n/an/a 4.53E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254141
PNG
(CHEMBL2382343)
KEGG

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n/an/a 4.76E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254134
PNG
(CHEMBL4092041)
KEGG

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n/an/a 8.59E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254157
PNG
(CHEMBL2424928)
KEGG

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n/an/a>3.00E+5n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50254149
PNG
(CHEMBL4101570)
KEGG

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n/an/a>3.00E+5n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50157942
PNG
(CHEMBL3781132)
Show SMILES [H][C@@]12CCC[C@@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/s2
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n/an/an/an/a 25n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50157944
PNG
(CHEMBL3780806)
Show SMILES [H][C@]12CCC[C@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/s2
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50157943
PNG
(CHEMBL3780763)
Show SMILES [H][C@@]12CCCC[C@@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C27H32O3/c1-25(2)13-14-26(3,4)20-16-22-21(15-19(20)25)27(12-6-5-7-23(27)30-22)18-10-8-17(9-11-18)24(28)29/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,28,29)/t23-,27+/s2
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n/an/an/an/a 16n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 32n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50158080
PNG
(CHEMBL3779935)
Show SMILES CC1(C)CCC(C)(C)c2cc3c(OC4CCCC34c3ccc(cc3)C(O)=O)cc12
Show InChI InChI=1/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)
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n/an/an/an/a 25n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50157943
PNG
(CHEMBL3780763)
Show SMILES [H][C@@]12CCCC[C@@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C27H32O3/c1-25(2)13-14-26(3,4)20-16-22-21(15-19(20)25)27(12-6-5-7-23(27)30-22)18-10-8-17(9-11-18)24(28)29/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,28,29)/t23-,27+/s2
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n/an/an/an/a 20n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50158082
PNG
(CHEMBL3781998)
Show SMILES CC1(C)CCC(C)(C)c2cc3c(OC4CCCCC34c3ccc(C(O)=O)c(F)c3)cc12
Show InChI InChI=1/C27H31FO3/c1-25(2)11-12-26(3,4)19-15-22-20(14-18(19)25)27(10-6-5-7-23(27)31-22)16-8-9-17(24(29)30)21(28)13-16/h8-9,13-15,23H,5-7,10-12H2,1-4H3,(H,29,30)
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n/an/an/an/a 50n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 32n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50157942
PNG
(CHEMBL3781132)
Show SMILES [H][C@@]12CCC[C@@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/s2
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n/an/an/an/a 6.30n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50158079
PNG
(CHEMBL3781771)
Show SMILES [H][C@]12CCCCC[C@]1(c1cc3c(cc1O2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C28H34O3/c1-26(2)14-15-27(3,4)21-17-23-22(16-20(21)26)28(13-7-5-6-8-24(28)31-23)19-11-9-18(10-12-19)25(29)30/h9-12,16-17,24H,5-8,13-15H2,1-4H3,(H,29,30)/t24-,28+/s2
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n/an/an/an/a 126n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50158083
PNG
(CHEMBL3780004)
Show SMILES CC1(C)CCC(C)(C)c2cc3c(OC4CCCCC34c3ccc(cc3)C(O)=O)cc12
Show InChI InChI=1/C27H32O3/c1-25(2)13-14-26(3,4)20-16-22-21(15-19(20)25)27(12-6-5-7-23(27)30-22)18-10-8-17(9-11-18)24(28)29/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,28,29)
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n/an/an/an/a 50n/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene ass...


J Med Chem 59: 1232-8 (2016)


BindingDB Entry DOI: 10.7270/Q2X63PT7
More data for this
Ligand-Target Pair