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Compile Data Set for Download or QSAR

Found 812 hits with Last Name = 'ferreira' and Initial = 's'   
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
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50311245
PNG
((S)-4-methyl-2-phenyl-N-(5-phenyl-1-(phenylsulfony...)
Show SMILES Cc1nc(sc1C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H26N2O3S2/c1-21-26(34-28(29-21)23-13-7-3-8-14-23)27(31)30-24(18-17-22-11-5-2-6-12-22)19-20-35(32,33)25-15-9-4-10-16-25/h2-16,19-20,24H,17-18H2,1H3,(H,30,31)/b20-19+/t24-/m0/s1
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Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50229129
PNG
(4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM31992
PNG
(Dipeptidyl nitrile inhibitor, 25)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N)C(C)(C)C |r|
Show InChI InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554308
PNG
(CHEMBL4761511)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)NC1(CC1)C#N |r|
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Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50007619
PNG
(CHEMBL3233083)
Show SMILES Ic1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16IN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554304
PNG
(CHEMBL4752430)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N)C(C)(C)C |r|
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554307
PNG
(CHEMBL4784502)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)NCC#N |r|
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554305
PNG
(CHEMBL4776795)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N)C(C)(C)C |r|
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50322737
PNG
(2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C24H18ClF3N2O4/c25-18-12-11-17(24(26,27)28)13-19(18)30-23(33)21(15-7-3-1-4-8-15)34-20(31)14-29-22(32)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,29,32)(H,30,33)
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 70n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay

J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50007630
PNG
(CHEMBL3233095)
Show SMILES Brc1c(OCC(=O)NCCc2nc3ccccc3[nH]2)ccc2ccccc12
Show InChI InChI=1S/C21H18BrN3O2/c22-21-15-6-2-1-5-14(15)9-10-18(21)27-13-20(26)23-12-11-19-24-16-7-3-4-8-17(16)25-19/h1-10H,11-13H2,(H,23,26)(H,24,25)
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50007630
PNG
(CHEMBL3233095)
Show SMILES Brc1c(OCC(=O)NCCc2nc3ccccc3[nH]2)ccc2ccccc12
Show InChI InChI=1S/C21H18BrN3O2/c22-21-15-6-2-1-5-14(15)9-10-18(21)27-13-20(26)23-12-11-19-24-16-7-3-4-8-17(16)25-19/h1-10H,11-13H2,(H,23,26)(H,24,25)
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 82n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate by Lineweaver-Burk plot analys...

J Med Chem 57: 2380-92 (2014)


Article DOI: 10.1021/jm401709b
BindingDB Entry DOI: 10.7270/Q2GT5PPC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303409
PNG
(4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...)
Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N
Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
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 180n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis

J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554296
PNG
(CHEMBL4799785)
Show SMILES Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)cc1 |r|
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Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50007620
PNG
(CHEMBL3233084)
Show SMILES O=C(COc1ccccc1C#N)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C18H16N4O2/c19-11-13-5-1-4-8-16(13)24-12-18(23)20-10-9-17-21-14-6-2-3-7-15(14)22-17/h1-8H,9-10,12H2,(H,20,23)(H,21,22)
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50611831
PNG
(CHEMBL5285296)
Show SMILES Brc1ccnc(c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N |r|
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502835
PNG
(CHEMBL4463665)
Show SMILES O=C(NC1(CC1)C#N)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C20H19N3O2/c21-14-20(11-12-20)23-19(25)17(13-15-7-3-1-4-8-15)22-18(24)16-9-5-2-6-10-16/h1-10,17H,11-13H2,(H,22,24)(H,23,25)/t17-/m0/s1
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM31970
PNG
(Dipeptidyl nitrile inhibitor, 1)
Show SMILES Clc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C18H16ClN3O2/c19-15-8-4-5-13(11-15)12-16(18(24)21-10-9-20)22-17(23)14-6-2-1-3-7-14/h1-8,11,16H,10,12H2,(H,21,24)(H,22,23)/t16-/m0/s1
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Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50311245
PNG
((S)-4-methyl-2-phenyl-N-(5-phenyl-1-(phenylsulfony...)
Show SMILES Cc1nc(sc1C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H26N2O3S2/c1-21-26(34-28(29-21)23-13-7-3-8-14-23)27(31)30-24(18-17-22-11-5-2-6-12-22)19-20-35(32,33)25-15-9-4-10-16-25/h2-16,19-20,24H,17-18H2,1H3,(H,30,31)/b20-19+/t24-/m0/s1
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 320n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins

Bioorg Med Chem Lett 19: 6218-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.098
BindingDB Entry DOI: 10.7270/Q26973PF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50007617
PNG
(CHEMBL3233081)
Show SMILES Fc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16FN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50611830
PNG
(CHEMBL5269694)
Show SMILES O=C(NCC#N)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)c1ccccc1 |r|
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM20119
PNG
((2S)-N-(cyanomethyl)-3-phenyl-2-(phenylformamido)p...)
Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C18H17N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50322741
PNG
(2-(3-chloro-4-methoxyphenylamino)-2-oxoethyl 2-(1,...)
Show SMILES COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl |c:23|
Show InChI InChI=1S/C23H27ClN2O6/c1-13(2)10-18(26-21(28)15-6-4-5-7-16(15)22(26)29)23(30)32-12-20(27)25-14-8-9-19(31-3)17(24)11-14/h4-5,8-9,11,13,15-16,18H,6-7,10,12H2,1-3H3,(H,25,27)
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 800n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay

J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50397142
PNG
(CHEMBL2172005)
Show SMILES COc1ccc(cc1OC)N1CCN([C@H](C)C1)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H34N4O4/c1-17-15-28(18-8-9-21(32-2)22(14-18)33-3)12-13-29(17)24(31)20-7-5-4-6-19(20)23(30)27-25(16-26)10-11-25/h8-9,14,17,19-20H,4-7,10-13,15H2,1-3H3,(H,27,30)/t17-,19-,20-/m1/s1
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More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50518231
PNG
(CHEMBL597248 | GNF-Pf-4180 | MMV006169)
Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
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 1.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis

Citation and Details

Article DOI: 10.1016/j.ejmech.2019.06.062
BindingDB Entry DOI: 10.7270/Q2HM5D27
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50518231
PNG
(CHEMBL597248 | GNF-Pf-4180 | MMV006169)
Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
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 1.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50518231
PNG
(CHEMBL597248 | GNF-Pf-4180 | MMV006169)
Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
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 1.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain assessed as inhibition constant using varying levels of Z-FR-AMC as substrate by Michaelis-Menten...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50322743
PNG
(8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]...)
Show SMILES Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
Show InChI InChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)
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 2.00E+3n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay

J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50322742
PNG
(CHEMBL1173694 | N-(2-(1H-benzo[d]imidazol-2-yl)eth...)
Show SMILES Brc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
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 2.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)		BDBM50322742
PNG
(CHEMBL1173694 | N-(2-(1H-benzo[d]imidazol-2-yl)eth...)
Show SMILES Brc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
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 2.00E+3n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay

J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)		BDBM50546138
PNG
(CHEMBL4793916)
Show SMILES Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
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 3.00E+3n/an/an/an/an/an/an/an/a


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Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis

Citation and Details

Article DOI: 10.1016/j.ejmech.2019.06.062
BindingDB Entry DOI: 10.7270/Q2HM5D27
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50575008
PNG
(CHEMBL4851626)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
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 3.20E+3n/an/an/an/an/an/an/an/a


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Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain assessed as inhibition constant using varying levels of Z-FR-AMC as substrate by Michaelis-Menten...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50322734
PNG
(CHEMBL1172022 | N-(1-(2-(furan-2-yl)-2-(piperidin-...)
Show SMILES CC(C)C(NC(=O)c1ccco1)C(=O)NCC(N1CCCCC1)c1ccco1
Show InChI InChI=1S/C21H29N3O4/c1-15(2)19(23-20(25)18-9-7-13-28-18)21(26)22-14-16(17-8-6-12-27-17)24-10-4-3-5-11-24/h6-9,12-13,15-16,19H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)
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 6.00E+3n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay

J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50546136
PNG
(CHEMBL531738)
Show SMILES Cn1c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)cc2n(C)c1=O
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 1.00E+4n/an/an/an/an/an/an/an/a


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Assay Description
Mixed inhibition of recombinant Trypanosoma brucei rhodesain expressed in Pichia pastoris by Lineweaver-Burk plot analysis

Citation and Details

Article DOI: 10.1016/j.ejmech.2019.06.062
BindingDB Entry DOI: 10.7270/Q2HM5D27
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50233289
PNG
(CHEMBL1241726)
Show SMILES Clc1ccc2c(NCCCN3CCOCC3)ccnc2c1
Show InChI InChI=1S/C16H20ClN3O/c17-13-2-3-14-15(4-6-19-16(14)12-13)18-5-1-7-20-8-10-21-11-9-20/h2-4,6,12H,1,5,7-11H2,(H,18,19)
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 1.21E+4n/an/an/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain in presence of varying levels of Z-phe-Arg-amidomethylcoumarin substrate by Lineweave...

Bioorg Med Chem 25: 1889-1900 (2017)


Article DOI: 10.1016/j.bmc.2017.02.009
BindingDB Entry DOI: 10.7270/Q21838R0
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50295154
PNG
(2-(2,5-dichlorophenylamino)-2-oxoethyl 2-aminonico...)
Show SMILES Nc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C14H11Cl2N3O3/c15-8-3-4-10(16)11(6-8)19-12(20)7-22-14(21)9-2-1-5-18-13(9)17/h1-6H,7H2,(H2,17,18)(H,19,20)
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 3.20E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain by Lineaweaver-Burk plot analysis

J Med Chem 52: 5005-8 (2010)


Article DOI: 10.1021/jm9009229
BindingDB Entry DOI: 10.7270/Q24J0F50
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92367
PNG
(GPESB15)
Show SMILES O[C@@H]1O[C@H](Cn2cc(nn2)C2=CCCCC2)[C@H](O)C1O |r,t:11|
Show InChI InChI=1S/C13H19N3O4/c17-11-10(20-13(19)12(11)18)7-16-6-9(14-15-16)8-4-2-1-3-5-8/h4,6,10-13,17-19H,1-3,5,7H2/t10-,11+,12?,13-/m1/s1
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 3.36E+4 -26.6 3.58E+4n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92366
PNG
(GPESB14)
Show SMILES O[C@@H]1O[C@H](Cn2cc(nn2)-c2ccccc2)[C@H](O)C1O |r|
Show InChI InChI=1S/C13H15N3O4/c17-11-10(20-13(19)12(11)18)7-16-6-9(14-15-16)8-4-2-1-3-5-8/h1-6,10-13,17-19H,7H2/t10-,11+,12?,13-/m1/s1
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 2.04E+5 -21.9 8.89E+4n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92365
PNG
(GPESB11)
Show SMILES CO[C@@H]1O[C@H](Cn2cc(COC(C)=O)nn2)[C@@H]2OC(C)(C)OC12 |r|
Show InChI InChI=1S/C14H21N3O6/c1-8(18)20-7-9-5-17(16-15-9)6-10-11-12(13(19-4)21-10)23-14(2,3)22-11/h5,10-13H,6-7H2,1-4H3/t10-,11+,12?,13-/m1/s1
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 2.34E+5 -21.6 1.25E+5n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92363
PNG
(GPESB02)
Show SMILES CO[C@@H]1O[C@H](Cn2cc(nn2)C2=CCCCC2)[C@@H]2OC(C)(C)OC12 |r,t:12|
Show InChI InChI=1S/C17H25N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h7,9,13-16H,4-6,8,10H2,1-3H3/t13-,14+,15?,16-/m1/s1
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 3.42E+5 -20.6 1.50E+5n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92362
PNG
(GPESB01)
Show SMILES CO[C@@H]1O[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H]2OC(C)(C)OC12 |r|
Show InChI InChI=1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14+,15?,16-/m1/s1
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 7.80E+5 -18.5 3.61E+5n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM92364
PNG
(GPESB07)
Show SMILES CO[C@@H]1O[C@H](Cn2cc(nn2)C2(O)CCCCC2)[C@@H]2OC(C)(C)OC12 |r|
Show InChI InChI=1S/C17H27N3O5/c1-16(2)24-13-11(23-15(22-3)14(13)25-16)9-20-10-12(18-19-20)17(21)7-5-4-6-8-17/h10-11,13-15,21H,4-9H2,1-3H3/t11-,13+,14?,15-/m1/s1
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 1.01E+6 -17.8 3.56E+5n/an/an/an/a7.037



Yonsei University



Assay Description
To test whether GCTs share a common binding pocket on PPA with acarbose, we performed an experiment according to the method of Yonetani and Theorell.

Chembiochem 13: 1584-93 (2012)


Article DOI: 10.1002/cbic.201200272
BindingDB Entry DOI: 10.7270/Q2ST7NFC
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 0.0670n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50587753
PNG
(CHEMBL5190569)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(cc2)C(F)(F)F)ccc1O
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n/an/a 0.0680n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50587754
PNG
(CHEMBL5197518)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(OC(F)(F)F)cc2)ccc1O
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n/an/a 0.0920n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50610559
PNG
(CHEMBL5286535)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(F)cc2F)ccc1O
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n/an/a 0.190n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 0.200n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis

J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50587754
PNG
(CHEMBL5197518)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(OC(F)(F)F)cc2)ccc1O
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n/an/a 0.211n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50610557
PNG
(CHEMBL5272625)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(Cl)cc2Cl)ccc1O
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n/an/a 0.220n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50587753
PNG
(CHEMBL5190569)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(cc2)C(F)(F)F)ccc1O
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n/an/a 0.255n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50610558
PNG
(CHEMBL5269238)
Show SMILES COc1cc(\C=C\c2nnc(o2)-c2ccc(F)cc2)ccc1O
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n/an/a 0.284n/an/an/an/an/an/a


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Ligand-Target Pair
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