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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'prabha' and Initial = 'b'   
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
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31531
PNG
(Substituted Benzamide Derivative, 2 | med.21724, C...)
Show SMILES C[C@@H](NC(=O)c1cc(CN)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H22N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,13,22H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 460n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31523
PNG
(Compound 6 | Naphthalene and Benzamide Derivative,...)
Show SMILES C[C@@H](NC(=O)c1cc(NC(C)=O)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
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n/an/a 560n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31530
PNG
(2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...)
Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1
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n/an/a 1.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31528
PNG
(Substituted Benzamide Derivative, 32)
Show SMILES C[C@@H](NC(=O)c1cc(I)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H18INO/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31520
PNG
(Naphthalene and Benzamide Derivative, 5h)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H19NO/c1-14-8-3-5-11-17(14)20(22)21-15(2)18-13-7-10-16-9-4-6-12-19(16)18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 2.64E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31527
PNG
(Substituted Benzamide Derivative, 40)
Show SMILES COCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H22N2O2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)23-21(24)20-12-17(22)11-10-16(20)13-25-2/h3-12,14H,13,22H2,1-2H3,(H,23,24)/t14-/m1/s1
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n/an/a 2.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31529
PNG
(Substituted Benzamide Derivative, 47)
Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C26H30N2O3/c1-17-13-14-19(16-27-25(30)31-26(3,4)5)15-23(17)24(29)28-18(2)21-12-8-10-20-9-6-7-11-22(20)21/h6-15,18H,16H2,1-5H3,(H,27,30)(H,28,29)/t18-/m1/s1
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n/an/a 4.80E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31526
PNG
(Substituted Benzamide Derivative, 33)
Show SMILES C[C@@H](NC(=O)c1cc(ccc1C)C#N)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H18N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 5.20E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31508
PNG
(Substituted Benzamide Derivative, lead | med.21724...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-7-3-6-10-19(14)20(22)21-15(2)17-12-11-16-8-4-5-9-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 8.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM23406
PNG
((3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5...)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(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 |t:37|
Show InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/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-/m1/s1
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n/an/a 8.93E+3n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.06E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31525
PNG
(Substituted Benzamide Derivative, 29 | med.21724, ...)
Show SMILES Cc1ccc(N)cc1C(=O)NC(C)(C)c1cccc2ccccc12
Show InChI InChI=1S/C21H22N2O/c1-14-11-12-16(22)13-18(14)20(24)23-21(2,3)19-10-6-8-15-7-4-5-9-17(15)19/h4-13H,22H2,1-3H3,(H,23,24)
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n/an/a 1.11E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31514
PNG
(Naphthyl and Benzamide Derivative, 5f)
Show SMILES C[C@@H](NC(=O)c1c(C)cccc1C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C21H21NO/c1-14-7-6-8-15(2)20(14)21(23)22-16(3)18-12-11-17-9-4-5-10-19(17)13-18/h4-13,16H,1-3H3,(H,22,23)/t16-/m1/s1
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n/an/a 1.21E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 1.29E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31512
PNG
(Substituted Benzamide Derivative, 5d)
Show SMILES COc1cccc(c1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)21-20(22)18-8-5-9-19(13-18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.35E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31509
PNG
(Substituted Benzamide Derivative, 5a)
Show SMILES C[C@@H](NC(=O)c1cccc(C)c1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-6-5-9-19(12-14)20(22)21-15(2)17-11-10-16-7-3-4-8-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 1.48E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 1.91E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 1.93E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31521
PNG
(Naphthalene and Benzamide Derivative, 21 | med.217...)
Show SMILES C[C@@H](N(C)C(=O)c1ccccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H21NO/c1-15-9-4-6-12-18(15)21(23)22(3)16(2)19-14-8-11-17-10-5-7-13-20(17)19/h4-14,16H,1-3H3/t16-/m1/s1
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n/an/a 2.26E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31522
PNG
(Naphthalene and Benzamide Derivative, 23)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-9-11-16(20)12-10-15)17-8-4-6-14-5-2-3-7-18(14)17/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 2.48E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31510
PNG
(Substituted Benzamide Derivative, 5b)
Show SMILES C[C@@H](NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-7-9-17(10-8-14)20(22)21-15(2)18-12-11-16-5-3-4-6-19(16)13-18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.91E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50274062
PNG
(CHEMBL491789)
Show SMILES COc1cccc(O)c1C(=O)CCCCCCCCc1ccc(O)cc1
Show InChI InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3
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n/an/a 3.23E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50274065
PNG
(CHEMBL4128067)
Show SMILES CCCCCCCCCCCCC(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-15-19(21)17-13-12-14-18(16-17)20(22)23/h12-14,16H,2-11,15H2,1H3,(H,22,23)
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n/an/a 3.66E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50274064
PNG
(CHEMBL4126685)
Show SMILES CCCCCCCCCCCCCC(=O)c1c(O)cccc1OC
Show InChI InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(22)21-19(23)16-14-17-20(21)24-2/h14,16-17,23H,3-13,15H2,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 4.03E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31516
PNG
(Naphthyl and Benzamide Derivative, 9)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-8-10-18(20)11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 4.61E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50274066
PNG
(CHEMBL4126837)
Show SMILES CCCCCCCCCCCCCC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(22)15-13-16-19(20)23/h13,15-16,22-23H,2-12,14H2,1H3
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n/an/a 7.41E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31511
PNG
(Substituted Benzamide Derivative, 5c)
Show SMILES COc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(16-12-11-15-7-3-4-8-17(15)13-16)21-20(22)18-9-5-6-10-19(18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 9.00E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50274062
PNG
(CHEMBL491789)
Show SMILES COc1cccc(O)c1C(=O)CCCCCCCCc1ccc(O)cc1
Show InChI InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3
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n/an/a 1.04E+5n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50274066
PNG
(CHEMBL4126837)
Show SMILES CCCCCCCCCCCCCC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(22)15-13-16-19(20)23/h13,15-16,22-23H,2-12,14H2,1H3
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n/an/a 1.21E+5n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31513
PNG
(Substituted Benzamide Derivative, 5e)
Show SMILES COc1ccc(cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(17-8-7-15-5-3-4-6-18(15)13-17)21-20(22)16-9-11-19(23-2)12-10-16/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.49E+5n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50351096
PNG
(ASCORBIC ACID)
Show SMILES OC[C@H](O)[C@H]1OC(=O)C(=O)C1O |r|
Show InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3?,5+/m0/s1
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n/an/a 1.55E+5n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50274064
PNG
(CHEMBL4126685)
Show SMILES CCCCCCCCCCCCCC(=O)c1c(O)cccc1OC
Show InChI InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(22)21-19(23)16-14-17-20(21)24-2/h14,16-17,23H,3-13,15H2,1-2H3
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n/an/a 1.92E+5n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50274065
PNG
(CHEMBL4128067)
Show SMILES CCCCCCCCCCCCC(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-15-19(21)17-13-12-14-18(16-17)20(22)23/h12-14,16H,2-11,15H2,1H3,(H,22,23)
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n/an/a 4.11E+5n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31515
PNG
(Naphthyl and Benzamide Derivative, 5g)
Show SMILES C[C@@H](NC(=O)c1ccccc1O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C19H17NO2/c1-13(20-19(22)17-8-4-5-9-18(17)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-13,21H,1H3,(H,20,22)/t13-/m1/s1
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31519
PNG
(Naphthyl and Benzamide Derivative, 17 | racemic)
Show SMILES Cc1ccccc1C(=O)NC(c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H21NO/c1-18-9-5-8-14-23(18)25(27)26-24(20-11-3-2-4-12-20)22-16-15-19-10-6-7-13-21(19)17-22/h2-17,24H,1H3,(H,26,27)
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31518
PNG
(Naphthyl and Benzamide Derivative, 14 | racemic)
Show SMILES CCC(NC(=O)c1ccccc1C)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO/c1-3-20(22-21(23)19-11-7-4-8-15(19)2)18-13-12-16-9-5-6-10-17(16)14-18/h4-14,20H,3H2,1-2H3,(H,22,23)
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31517
PNG
(Naphthyl and Benzamide Derivative, 8)
Show SMILES C[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H26N2O3/c1-16(19-10-9-17-7-5-6-8-20(17)15-19)25-22(27)18-11-13-21(14-12-18)26-23(28)29-24(2,3)4/h5-16H,1-4H3,(H,25,27)(H,26,28)/t16-/m1/s1
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair