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Compile Data Set for Download or QSAR

Found 27 hits of ki for UniProtKB: P04746   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223314
PNG
(YPYSCWARHVRIREN | piHA-D1)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
Show InChI InChI=1/C89H129N29O22S2/c1-6-45(4)71(84(138)109-56(16-10-30-100-88(94)95)74(128)107-58(27-28-69(124)125)76(130)110-59(72(91)126)37-67(90)122)116-77(131)57(17-11-31-101-89(96)97)108-83(137)70(44(2)3)115-80(134)62(36-50-39-98-43-103-50)111-75(129)55(15-9-29-99-87(92)93)106-73(127)46(5)104-78(132)61(35-49-38-102-54-14-8-7-13-53(49)54)113-82(136)66(41-141)118-86(140)64(40-119)114-79(133)60(33-47-19-23-51(120)24-20-47)112-81(135)65-18-12-32-117(65)85(139)63(105-68(123)42-142-118)34-48-21-25-52(121)26-22-48/h7-8,13-14,19-26,38-39,43-46,55-66,70-71,102,119-121,141H,6,9-12,15-18,27-37,40-42H2,1-5H3,(H2,90,122)(H2,91,126)(H,98,103)(H,104,132)(H,105,123)(H,106,127)(H,107,128)(H,108,137)(H,109,138)(H,110,130)(H,111,129)(H,112,135)(H,113,136)(H,114,133)(H,115,134)(H,116,131)(H,124,125)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t45-,46-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-/s2
PDB

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1n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223315
PNG
(YPYSCWVRHSDPHKF | piHA-D3)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1/C92H121N25O22S2/c1-49(2)76(114-83(131)64(36-53-40-100-59-16-7-6-15-58(53)59)109-87(135)73(45-140)117-91(139)70(44-119)113-80(128)63(34-51-21-25-56(120)26-22-51)108-85(133)71-19-11-31-115(71)89(137)67(103-74(122)46-141-117)35-52-23-27-57(121)28-24-52)88(136)105-61(18-10-30-99-92(95)96)79(127)107-65(37-54-41-97-47-101-54)82(130)112-69(43-118)84(132)111-68(39-75(123)124)90(138)116-32-12-20-72(116)86(134)110-66(38-55-42-98-48-102-55)81(129)104-60(17-8-9-29-93)78(126)106-62(77(94)125)33-50-13-4-3-5-14-50/h3-7,13-16,21-28,40-42,47-49,60-73,76,100,118-121,140H,8-12,17-20,29-39,43-46,93H2,1-2H3,(H2,94,125)(H,97,101)(H,98,102)(H,103,122)(H,104,129)(H,105,136)(H,106,126)(H,107,127)(H,108,133)(H,109,135)(H,110,134)(H,111,132)(H,112,130)(H,113,128)(H,114,131)(H,123,124)(H4,95,96,99)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-/s2
PDB

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2.70n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223316
PNG
(YPYSCWVRH | piHA-Dm)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r|
Show InChI InChI=1/C59H76N16O13S2/c1-31(2)49(56(86)68-40(9-5-19-64-59(61)62)51(81)69-41(50(60)80)24-35-26-63-30-66-35)73-53(83)43(23-34-25-65-39-8-4-3-7-38(34)39)71-55(85)47(28-89)75-58(88)45(27-76)72-52(82)42(21-32-11-15-36(77)16-12-32)70-54(84)46-10-6-20-74(46)57(87)44(67-48(79)29-90-75)22-33-13-17-37(78)18-14-33/h3-4,7-8,11-18,25-26,30-31,40-47,49,65,76-78,89H,5-6,9-10,19-24,27-29H2,1-2H3,(H2,60,80)(H,63,66)(H,67,79)(H,68,86)(H,69,81)(H,70,84)(H,71,85)(H,72,82)(H,73,83)(H4,61,62,64)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/s2
PDB

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7n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120854
PNG
(CHEMBL3618493)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C3=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)c4c(O)cc(O)cc4C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |r,c:19|
Show InChI InChI=1/C54H66O32/c1-16-33(63)39(69)44(74)51(78-16)81-30-15-77-50(43(73)37(30)67)84-47-26(60)10-19(11-27(47)61)22-9-20-8-21(56)12-25(59)32(20)38(68)46(22)83-53-48(41(71)34(64)17(2)79-53)86-54-49(85-52-45(75)40(70)35(65)28(13-55)80-52)42(72)36(66)29(82-54)14-76-31(62)6-4-18-3-5-23(57)24(58)7-18/h3-8,10-12,16-17,28-30,33-37,39-45,48-61,63-67,69-75H,9,13-15H2,1-2H3/b6-4+/t16-,17-,28+,29+,30+,33-,34-,35+,36+,37-,39+,40-,41+,42-,43+,44+,45+,48+,49+,50-,51-,52-,53-,54-/s2
PDB

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8n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163646
PNG
(Montbretin A (MbA))
Show SMILES CC1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O[C@@H]2OC(COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)C(O)[C@@H]2O)C(O)[C@H]1O |r|
Show InChI InChI=1/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12?,22?,25-,27+,29?,30?,31-,34-,35-,36-/s2
PDB

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8.10 -11.2n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163647
PNG
(MbA-G (1))
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C47H54O28/c1-14-29(55)34(60)38(64)45(68-14)71-26-13-67-44(37(63)32(26)58)73-41-22(52)8-17(9-23(41)53)40-42(33(59)28-21(51)10-18(48)11-24(28)70-40)74-47-43(36(62)30(56)15(2)69-47)75-46-39(65)35(61)31(57)25(72-46)12-66-27(54)6-4-16-3-5-19(49)20(50)7-16/h3-11,14-15,25-26,29-32,34-39,43-53,55-58,60-65H,12-13H2,1-2H3/b6-4+/t14-,15-,25+,26+,29-,30-,31+,32-,34+,35-,36+,37+,38+,39+,43+,44-,45-,46-,47-/m0/s1
PDB

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9.10 -11.1n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120850
PNG
(CHEMBL3618491)
Show SMILES CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O |t:37|
Show InChI InChI=1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3
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12n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120851
PNG
(CHEMBL1233515)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:37|
Show InChI InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25-/s2
PDB

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12n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120843
PNG
(CHEMBL3616594)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@]([H])(O[C@@H]5[C@@H](CO)O[C@H](O[C@]6([H])[C@@H](CO)O[C@H](O[C@]7([H])[C@@H](CO)O[C@H](O[C@]8([H])[C@@H](CO)O[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@]([H])(O[C@H]3O[C@H](CO)[C@@H](O[C@@]4([H])O[C@H](C)[C@@H](N[C@H]5C=C(CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,c:80,t:96,118|
Show InChI InChI=1/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)41(95)35(22)89)38(92)51(105)68(114-16)125-62-26(11-83)118-71(54(108)45(62)99)123-59-20(8-80)5-23(36(90)42(59)96)77-32-17(2)115-69(52(106)39(32)93)126-63-27(12-84)119-72(55(109)46(63)100)124-60-21(9-81)6-24(37(91)43(60)97)78-33-18(3)116-70(53(107)40(33)94)127-64-28(13-85)120-74(56(110)47(64)101)129-66-30(15-87)122-75(58(112)49(66)103)130-65-29(14-86)121-73(57(111)48(65)102)128-61-25(10-82)117-67(113)50(104)44(61)98/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-/s2
PDB

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14n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed...


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120842
PNG
(CHEMBL3618489)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@H](O[C@]3([H])[C@@H](CO)O[C@H](O[C@]4([H])[C@@H](CO)O[C@H](O[C@]5([H])[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O[C@@]3([H])O[C@H](CO)[C@@H](O[C@@]4([H])O[C@H](C)[C@@H](N[C@H]5C=C(CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,t:60,82|
Show InChI InChI=1/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-/s2
PDB

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15n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed...


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163648
PNG
(MbA-R (2))
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C47H54O29/c1-14-29(57)35(63)42(76-47-43(75-45-38(66)34(62)31(59)25(11-48)71-45)36(64)32(60)26(72-47)13-67-27(56)5-3-15-2-4-18(50)19(51)6-15)46(69-14)74-41-33(61)28-20(52)9-17(49)10-24(28)70-39(41)16-7-21(53)40(22(54)8-16)73-44-37(65)30(58)23(55)12-68-44/h2-10,14,23,25-26,29-32,34-38,42-55,57-60,62-66H,11-13H2,1H3/b5-3+/t14-,23+,25+,26+,29-,30-,31+,32+,34-,35+,36-,37+,38+,42+,43+,44-,45-,46-,47-/m0/s1
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21.3 -10.6n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120844
PNG
(CHEMBL3616595)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@]([H])(O[C@@H]5[C@@H](CO)O[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@@H](N[C@@H]7[C@@H](C)O[C@]([H])(O[C@@H]8[C@@H](CO)O[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](N[C@@H]%10[C@@H](C)O[C@]([H])(O[C@@H]%11[C@@H](CO)O[C@H](O[C@]%12([H])[C@@H](CO)O[C@H](O[C@]%13([H])[C@@H](CO)O[C@H](O[C@]%14([H])[C@@H](CO)O[C@H](O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)C=C9CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C=C6CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,c:123,138,153,t:169|
Show InChI InChI=1/C94H156N4O64/c1-20-39(95-28-5-24(9-99)43(110)52(119)44(28)111)48(115)64(131)85(142-20)156-78-33(14-104)147-89(68(135)57(78)124)153-74-25(10-100)6-29(45(112)53(74)120)96-40-21(2)143-86(65(132)49(40)116)157-79-34(15-105)148-90(69(136)58(79)125)154-75-26(11-101)7-30(46(113)54(75)121)97-41-22(3)144-87(66(133)50(41)117)158-80-35(16-106)149-91(70(137)59(80)126)155-76-27(12-102)8-31(47(114)55(76)122)98-42-23(4)145-88(67(134)51(42)118)159-81-36(17-107)150-93(71(138)60(81)127)161-83-38(19-109)152-94(73(140)62(83)129)162-82-37(18-108)151-92(72(139)61(82)128)160-77-32(13-103)146-84(141)63(130)56(77)123/h5-8,20-23,28-141H,9-19H2,1-4H3/t20-,21-,22-,23-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-/s2
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42n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed...


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163649
PNG
(MbA-RX (3))
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H46O25/c1-13-27(51)33(57)38(41(61-13)65-37-31(55)26-19(47)9-16(44)10-22(26)62-36(37)15-7-20(48)28(52)21(49)8-15)67-42-39(66-40-35(59)32(56)29(53)23(11-43)63-40)34(58)30(54)24(64-42)12-60-25(50)5-3-14-2-4-17(45)18(46)6-14/h2-10,13,23-24,27,29-30,32-35,38-49,51-54,56-59H,11-12H2,1H3/b5-3+/t13-,23+,24+,27-,29+,30+,32-,33+,34-,35+,38+,39+,40-,41-,42-/m0/s1
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42.4 -10.2n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120852
PNG
(CHEMBL1230193)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:25|
Show InChI InChI=1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/s2
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75n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163650
PNG
(MbA-GR (4))
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C41H44O24/c1-13-27(50)32(55)38(65-40-34(57)31(54)29(52)24(62-40)12-58-25(49)5-3-14-2-4-17(43)18(44)6-14)41(60-13)64-37-30(53)26-19(45)9-16(42)10-23(26)61-35(37)15-7-20(46)36(21(47)8-15)63-39-33(56)28(51)22(48)11-59-39/h2-10,13,22,24,27-29,31-34,38-48,50-52,54-57H,11-12H2,1H3/b5-3+/t13-,22+,24+,27-,28-,29+,31-,32+,33+,34+,38+,39-,40-,41-/m0/s1
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79.3 -9.84n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163651
PNG
(MbA-GRX (5) | mini-MbA)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
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93.3 -9.74n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163652
PNG
(MbA-C (6))
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C44H58O30/c1-10-22(51)28(57)33(62)41(65-10)70-20-9-64-40(32(61)26(20)55)71-36-15(49)3-12(4-16(36)50)35-37(27(56)21-14(48)5-13(47)6-17(21)67-35)72-43-38(30(59)23(52)11(2)66-43)74-44-39(31(60)25(54)19(8-46)69-44)73-42-34(63)29(58)24(53)18(7-45)68-42/h3-6,10-11,18-20,22-26,28-34,38-55,57-63H,7-9H2,1-2H3/t10-,11-,18+,19+,20+,22-,23-,24+,25+,26-,28+,29-,30+,31-,32+,33+,34+,38+,39+,40-,41-,42-,43-,44-/m0/s1
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730 -8.51n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120848
PNG
(CHEMBL3618488)
Show SMILES CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O |t:37|
Show InChI InChI=1/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3
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1.25E+3n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed...


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163653
PNG
(MbA-CG (7))
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C38H48O25/c1-9-20(44)25(49)29(53)36(56-9)60-18-8-55-35(28(52)23(18)47)61-32-14(42)3-11(4-15(32)43)31-33(24(48)19-13(41)5-12(40)6-16(19)58-31)62-38-34(27(51)21(45)10(2)57-38)63-37-30(54)26(50)22(46)17(7-39)59-37/h3-6,9-10,17-18,20-23,25-30,34-47,49-54H,7-8H2,1-2H3/t9-,10-,17+,18+,20-,21-,22+,23-,25+,26-,27+,28+,29+,30+,34+,35-,36-,37-,38-/m0/s1
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2.24E+3 -7.83n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120855
PNG
(CHEMBL3618494)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C3=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)c4c(O)cc(O)cc4C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |r,c:19|
Show InChI InChI=1/C54H66O31/c1-17-33(62)39(68)44(73)51(77-17)80-30-16-76-50(43(72)37(30)66)83-47-26(59)11-20(12-27(47)60)24-10-21-9-23(57)13-25(58)32(21)38(67)46(24)82-53-48(41(70)34(63)18(2)78-53)85-54-49(84-52-45(74)40(69)35(64)28(14-55)79-52)42(71)36(65)29(81-54)15-75-31(61)8-5-19-3-6-22(56)7-4-19/h3-9,11-13,17-18,28-30,33-37,39-45,48-60,62-66,68-74H,10,14-16H2,1-2H3/b8-5+/t17-,18-,28+,29+,30+,33-,34-,35+,36+,37-,39+,40-,41+,42-,43+,44+,45+,48+,49+,50-,51-,52-,53-,54-/s2
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3.60E+3n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120856
PNG
(CHEMBL3618495)
Show SMILES COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3OC3=C(Cc4cc(O)cc(O)c4C3=O)c3cc(O)c(O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O |r,t:26|
Show InChI InChI=1/C55H68O32/c1-17-34(63)40(69)45(74)52(79-17)82-31-16-78-51(44(73)38(31)67)85-48-26(60)11-20(12-27(48)61)23-10-21-9-22(57)13-25(59)33(21)39(68)47(23)84-54-49(42(71)35(64)18(2)80-54)87-55-50(86-53-46(75)41(70)36(65)29(14-56)81-53)43(72)37(66)30(83-55)15-77-32(62)7-5-19-4-6-24(58)28(8-19)76-3/h4-9,11-13,17-18,29-31,34-38,40-46,49-61,63-67,69-75H,10,14-16H2,1-3H3/b7-5+/t17-,18-,29+,30+,31+,34-,35-,36+,37+,38-,40+,41-,42+,43-,44+,45+,46+,49+,50+,51-,52-,53-,54-,55-/s2
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6.10E+3n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163656
PNG
(3-O-(6-(4-(Caffeamidomethyl)-triazolyl)hexyl)querc...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OCCCCCCn1cc(CNC(=O)\C=C\c3ccc(O)c(O)c3)nn1)c2=O
Show InChI InChI=1S/C33H32N4O10/c38-22-15-27(43)30-28(16-22)47-32(20-7-9-24(40)26(42)14-20)33(31(30)45)46-12-4-2-1-3-11-37-18-21(35-36-37)17-34-29(44)10-6-19-5-8-23(39)25(41)13-19/h5-10,13-16,18,38-43H,1-4,11-12,17H2,(H,34,44)/b10-6+
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1.39E+4 -6.73n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120839
PNG
(CHEMBL1234040)
Show SMILES CO[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)N\C(=N\O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C19H34N2O15/c1-32-15-6(3-23)33-19(12(29)9(15)26)36-16-7(4-24)34-18(13(30)10(16)27)35-14-5(2-22)20-17(21-31)11(28)8(14)25/h5-16,18-19,22-31H,2-4H2,1H3,(H,20,21)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19-/s2
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2.50E+4n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase assessed as hydrolysis of G3F by Dixon plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163654
PNG
(MbA-CR (8))
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C38H48O26/c1-9-20(46)26(52)33(64-38-34(27(53)23(49)18(7-40)60-38)63-36-29(55)25(51)22(48)17(6-39)59-36)37(57-9)62-32-24(50)19-12(42)4-11(41)5-16(19)58-30(32)10-2-13(43)31(14(44)3-10)61-35-28(54)21(47)15(45)8-56-35/h2-5,9,15,17-18,20-23,25-29,33-49,51-55H,6-8H2,1H3/t9-,15+,17+,18+,20-,21-,22+,23+,25-,26+,27-,28+,29+,33+,34+,35-,36-,37-,38-/m0/s1
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4.68E+4 -6.00n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM163655
PNG
(MbA-CGR (9))
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C32H38O21/c1-8-18(39)23(44)29(53-31-25(46)22(43)20(41)16(6-33)50-31)32(48-8)52-28-21(42)17-11(35)4-10(34)5-15(17)49-26(28)9-2-12(36)27(13(37)3-9)51-30-24(45)19(40)14(38)7-47-30/h2-5,8,14,16,18-20,22-25,29-41,43-46H,6-7H2,1H3/t8-,14+,16+,18-,19-,20+,22-,23+,24+,25+,29+,30-,31-,32-/m0/s1
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1.28E+5 -5.40n/an/an/an/an/an/a30



University of British Columbia



Assay Description
Inhibitor concentrations varied from 0.25 to 5 times the Ki value in 50 mM sodium phosphate, 100 mM sodium chloride buffer, pH 7.0, at 30 C. 2-Chlor...


Nat Chem Biol 11: 691-6 (2015)


Article DOI: 10.1038/nchembio.1865
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120838
PNG
(CHEMBL1233953)
Show SMILES OC[C@H]1N\C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/s2
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1.80E+6n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase assessed as hydrolysis of G3F by Dixon plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM50120840
PNG
(CHEMBL1213470)
Show SMILES OC[C@H]1N\C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/s2
PDB

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1.80E+7n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic alpha-amylase assessed as hydrolysis of G3F by Dixon plot analysis


Bioorg Med Chem 23: 6725-32 (2015)

More data for this
Ligand-Target Pair