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Compile Data Set for Download or QSAR

Found 5 hits of ic50 data for polymerid = 7323   
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))
BDBM50033631
PNG
(2-{2-[2-(2-{2-[2-tert-Butoxycarbonylamino-3-(4-sul...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C50H65N7O14S2/c1-6-7-16-37(45(62)56-41(28-43(59)60)48(65)70-24-22-31-13-9-8-10-14-31)54-47(64)40(27-33-29-51-36-17-12-11-15-35(33)36)53-42(58)30-52-44(61)38(23-25-72-5)55-46(63)39(57-49(66)71-50(2,3)4)26-32-18-20-34(21-19-32)73(67,68)69/h8-15,17-21,29,37-41,51H,6-7,16,22-28,30H2,1-5H3,(H,52,61)(H,53,58)(H,54,64)(H,55,63)(H,56,62)(H,57,66)(H,59,60)(H,67,68,69)/t37-,38-,39-,40+,41-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of amylase release from rat pancreatic acini


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


(Homo sapiens (Human))
BDBM50033632
PNG
(3-{2-[2-(2-{2-[2-tert-Butoxycarbonylamino-3-(4-sul...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(CCCCc1ccccc1)CC(O)=O
Show InChI InChI=1S/C52H71N7O12S/c1-6-8-22-41(57-49(65)43(59-51(67)71-52(3,4)5)29-35-25-27-38(28-26-35)72(68,69)70)47(63)54-33-45(60)56-44(30-36-32-53-40-24-16-15-21-39(36)40)50(66)58-42(23-9-7-2)48(64)55-37(31-46(61)62)20-14-13-19-34-17-11-10-12-18-34/h10-12,15-18,21,24-28,32,37,41-44,53H,6-9,13-14,19-20,22-23,29-31,33H2,1-5H3,(H,54,63)(H,55,64)(H,56,60)(H,57,65)(H,58,66)(H,59,67)(H,61,62)(H,68,69,70)/t37?,41-,42-,43-,44+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of amylase release from rat pancreatic acini


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


(Homo sapiens (Human))
BDBM50033636
PNG
(3-{2-[2-(2-{2-[2-tert-Butoxycarbonylamino-3-(4-sul...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(CCCOc1ccccc1)CC(O)=O
Show InChI InChI=1S/C51H69N7O13S/c1-6-8-20-40(56-48(64)42(58-50(66)71-51(3,4)5)28-33-23-25-37(26-24-33)72(67,68)69)46(62)53-32-44(59)55-43(29-34-31-52-39-22-14-13-19-38(34)39)49(65)57-41(21-9-7-2)47(63)54-35(30-45(60)61)16-15-27-70-36-17-11-10-12-18-36/h10-14,17-19,22-26,31,35,40-43,52H,6-9,15-16,20-21,27-30,32H2,1-5H3,(H,53,62)(H,54,63)(H,55,59)(H,56,64)(H,57,65)(H,58,66)(H,60,61)(H,67,68,69)/t35?,40-,41-,42-,43+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of amylase release from rat pancreatic acini


Citation and Details
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Homo sapiens (Human))
BDBM50033636
PNG
(3-{2-[2-(2-{2-[2-tert-Butoxycarbonylamino-3-(4-sul...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(CCCOc1ccccc1)CC(O)=O
Show InChI InChI=1S/C51H69N7O13S/c1-6-8-20-40(56-48(64)42(58-50(66)71-51(3,4)5)28-33-23-25-37(26-24-33)72(67,68)69)46(62)53-32-44(59)55-43(29-34-31-52-39-22-14-13-19-38(34)39)49(65)57-41(21-9-7-2)47(63)54-35(30-45(60)61)16-15-27-70-36-17-11-10-12-18-36/h10-14,17-19,22-26,31,35,40-43,52H,6-9,15-16,20-21,27-30,32H2,1-5H3,(H,53,62)(H,54,63)(H,55,59)(H,56,64)(H,57,65)(H,58,66)(H,60,61)(H,67,68,69)/t35?,40-,41-,42-,43+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Inhibition of [125I]-BH-CCK- binding to cholecystokinin type B receptor from jurkat Tcells


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


(Homo sapiens (Human))
BDBM50120847
PNG
(CHEMBL3618487)
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]1NC1=C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[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]1O
Show InChI InChI=1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7-8,10-48H,3-6H2,1H3/t7-,8-,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/s2
PDB

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n/an/a 2.59E+3n/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...


Citation and Details
More data for this
Ligand-Target Pair