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Compile Data Set for Download or QSAR

Found 8 hits of ec50 data for polymerid = 50001128,50006890,50006965,5123,7323   
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
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50016425
PNG
((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


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

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033640
PNG
(2-{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)N[C@@H](CC(O)=O)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C51H67N7O14S/c1-6-8-18-38(55-47(64)40(58-50(67)72-51(3,4)5)27-33-21-23-35(24-22-33)73(68,69)70)45(62)53-31-43(59)54-41(28-34-30-52-37-20-14-13-17-36(34)37)48(65)56-39(19-9-7-2)46(63)57-42(29-44(60)61)49(66)71-26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,52H,6-9,18-19,25-29,31H2,1-5H3,(H,53,62)(H,54,59)(H,55,64)(H,56,65)(H,57,63)(H,58,67)(H,60,61)(H,68,69,70)/t38-,39-,40-,41-,42-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033634
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/an/an/a 4n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033633
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/an/an/a 6n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033629
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)N[C@@H](CC(O)=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C51H68N8O13S/c1-6-8-18-38(56-48(66)40(59-50(68)72-51(3,4)5)27-33-21-23-35(24-22-33)73(69,70)71)45(63)54-31-43(60)55-41(28-34-30-53-37-20-14-13-17-36(34)37)49(67)57-39(19-9-7-2)47(65)58-42(29-44(61)62)46(64)52-26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,53H,6-9,18-19,25-29,31H2,1-5H3,(H,52,64)(H,54,63)(H,55,60)(H,56,66)(H,57,67)(H,58,65)(H,59,68)(H,61,62)(H,69,70,71)/t38-,39-,40-,41-,42-/m0/s1
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EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033634
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/an/an/a 20n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
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/an/an/a 22n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (% of amylase secretion at 1 mM)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))		BDBM50033633
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/an/an/a 50n/an/an/an/a



EP CNRS 51

Curated by ChEMBL


Assay Description
Tested in vitro for amylase release from rat pancreatic acini (percent of secretion)

J Med Chem 36: 3021-8 (1993)


Article DOI: 10.1021/jm00072a024
BindingDB Entry DOI: 10.7270/Q2PZ57VG
More data for this
Ligand-Target Pair