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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Neuromedin-U receptor 2' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50049421
PNG
(CHEMBL3315349)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/s2
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n/an/an/an/a 2.5n/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay


J Med Chem 57: 6583-93 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50049422
PNG
(CHEMBL3315335)
Show SMILES CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-/s2
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n/an/an/an/a 6.40n/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay


J Med Chem 57: 6583-93 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50049423
PNG
(CHEMBL3315278)
Show SMILES CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1/C45H68N14O8/c1-27(2)24-33(54-37(61)20-19-28-12-5-3-6-13-28)40(64)58-34(25-29-14-7-4-8-15-29)41(65)56-31(17-10-22-53-45(50)51)43(67)59-23-11-18-35(59)42(66)55-30(16-9-21-52-44(48)49)39(63)57-32(38(47)62)26-36(46)60/h3-8,12-15,27,30-35H,9-11,16-26H2,1-2H3,(H2,46,60)(H2,47,62)(H,54,61)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/s2
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n/an/an/an/a 8.40n/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Partial agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay


J Med Chem 57: 6583-93 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50049421
PNG
(CHEMBL3315349)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/s2
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n/an/an/an/a 0.920n/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method


ACS Med Chem Lett 6: 302-7 (2015)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50085928
PNG
(CHEMBL3425593)
Show SMILES NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O
Show InChI InChI=1/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/s2
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n/an/an/an/a 2.60n/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method


ACS Med Chem Lett 6: 302-7 (2015)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50049421
PNG
(CHEMBL3315349)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/s2
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n/an/an/an/a 6.10E+3n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102660
PNG
(CHEBI:29081 | OXEDRINE | Oxedrine | Synephrine)
Show SMILES CNCC(O)c1ccc(O)cc1
Show InChI InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
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n/an/an/an/a 6.60E+3n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102653
PNG
(CHEMBL3343012)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccccc1F
Show InChI InChI=1S/C15H9FO3/c16-11-7-3-1-5-9(11)15-14(18)13(17)10-6-2-4-8-12(10)19-15/h1-8,18H
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n/an/an/an/a 3.73E+4n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102654
PNG
(CHEMBL3343013)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1cccc(Cl)c1F
Show InChI InChI=1S/C15H8ClFO3/c16-10-6-3-5-9(12(10)17)15-14(19)13(18)8-4-1-2-7-11(8)20-15/h1-7,19H
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n/an/an/an/a 3.11E+4n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102655
PNG
(CHEMBL3343014)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccc(Br)cc1F
Show InChI InChI=1S/C15H8BrFO3/c16-8-5-6-9(11(17)7-8)15-14(19)13(18)10-3-1-2-4-12(10)20-15/h1-7,19H
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n/an/an/an/a 7.30E+4n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102656
PNG
(CHEMBL3343015)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1cc(Br)ccc1F
Show InChI InChI=1S/C15H8BrFO3/c16-8-5-6-11(17)10(7-8)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,19H
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n/an/an/an/a 1.40E+4n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102657
PNG
(CHEMBL3343016)
Show SMILES COc1ccc(F)c(c1)-c1oc2ccccc2c(=O)c1O
Show InChI InChI=1S/C16H11FO4/c1-20-9-6-7-12(17)11(8-9)16-15(19)14(18)10-4-2-3-5-13(10)21-16/h2-8,19H,1H3
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n/an/an/an/a 2.53E+5n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50102659
PNG
(CHEMBL3343023)
Show SMILES OCCOc1c(oc2ccccc2c1=O)-c1cc(Br)ccc1F
Show InChI InChI=1S/C17H12BrFO4/c18-10-5-6-13(19)12(9-10)16-17(22-8-7-20)15(21)11-3-1-2-4-14(11)23-16/h1-6,9,20H,7-8H2
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PubMed
n/an/an/an/a 4.70E+4n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair
Neuromedin-U receptor 2


(Homo sapiens)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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AffyNet 
Article
PubMed
n/an/an/an/a 1.20E+3n/an/an/an/a



Key Laboratory of Brain Functional Genomics, Ministry of Education, Shanghai Key Laboratory of Brain Functional Genomics, East China Normal University, Shanghai 200062, China; Shanghai Engineering Re

Curated by ChEMBL


Assay Description
Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay


Bioorg Med Chem 22: 6117-23 (2014)

More data for this
Ligand-Target Pair