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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'giovani' 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
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50045200
PNG
(CHEMBL3310712)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C28H47F2N7O10/c1-7-13(2)20(36-24(44)18(35-17(6)39)10-8-9-11-31)25(45)37-21(16(5)38)26(46)34-15(4)23(43)33-14(3)22(42)28(29,30)27(47)32-12-19(40)41/h13-16,18,20-21,38H,7-12,31H2,1-6H3,(H,32,47)(H,33,43)(H,34,46)(H,35,39)(H,36,44)(H,37,45)(H,40,41)/t13-,14-,15-,16+,18-,20-,21-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay

Bioorg Med Chem Lett 24: 3582-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.044
BindingDB Entry DOI: 10.7270/Q22Z175D
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50045201
PNG
(CHEMBL3310822)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C22H35F2N5O9/c1-7-9(2)15(28-13(6)31)19(36)29-16(12(5)30)20(37)27-11(4)18(35)26-10(3)17(34)22(23,24)21(38)25-8-14(32)33/h9-12,15-16,30H,7-8H2,1-6H3,(H,25,38)(H,26,35)(H,27,37)(H,28,31)(H,29,36)(H,32,33)/t9-,10-,11-,12+,15-,16-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay

Bioorg Med Chem Lett 24: 3582-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.044
BindingDB Entry DOI: 10.7270/Q22Z175D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494389
PNG
(CHEMBL3086246)
Show SMILES CC(C)(C)OC(=O)N(C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H39N3O6/c1-36(2,3)45-35(43)39(23-26-14-7-4-8-15-26)24-31(40)29-20-13-21-30(22-29)37-33(41)32(28-18-11-6-12-19-28)38-34(42)44-25-27-16-9-5-10-17-27/h4-22,31-32,40H,23-25H2,1-3H3,(H,37,41)(H,38,42)/t31-,32-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494390
PNG
(CHEMBL3086251)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C31H32N2O4/c1-31(2,3)37-30(36)33(20-22-11-5-4-6-12-22)21-28(34)24-15-9-16-25(19-24)32-29(35)27-18-10-14-23-13-7-8-17-26(23)27/h4-19,28,34H,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50045202
PNG
(CHEMBL3310709)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C50H65F2N7O12/c1-7-31(2)41(58-45(64)39(57-35(6)60)25-17-18-26-53-49(68)71-30-38-23-15-10-16-24-38)46(65)59-42(34(5)69-28-36-19-11-8-12-20-36)47(66)56-33(4)44(63)55-32(3)43(62)50(51,52)48(67)54-27-40(61)70-29-37-21-13-9-14-22-37/h8-16,19-24,31-34,39,41-42H,7,17-18,25-30H2,1-6H3,(H,53,68)(H,54,67)(H,55,63)(H,56,66)(H,57,60)(H,58,64)(H,59,65)/t31-,32-,33-,34+,39-,41-,42-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay

Bioorg Med Chem Lett 24: 3582-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.044
BindingDB Entry DOI: 10.7270/Q22Z175D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494395
PNG
(CHEMBL3086247)
Show SMILES CC(C)(C)OC(=O)N(C[C@@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H39N3O6/c1-36(2,3)45-35(43)39(23-26-14-7-4-8-15-26)24-31(40)29-20-13-21-30(22-29)37-33(41)32(28-18-11-6-12-19-28)38-34(42)44-25-27-16-9-5-10-17-27/h4-22,31-32,40H,23-25H2,1-3H3,(H,37,41)(H,38,42)/t31-,32+/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494398
PNG
(CHEMBL3086249)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)[C@H](CO)Cc1ccccc1 |r|
Show InChI InChI=1S/C38H43N3O7/c1-38(2,3)48-37(46)41(32(25-42)22-27-14-7-4-8-15-27)24-33(43)30-20-13-21-31(23-30)39-35(44)34(29-18-11-6-12-19-29)40-36(45)47-26-28-16-9-5-10-17-28/h4-21,23,32-34,42-43H,22,24-26H2,1-3H3,(H,39,44)(H,40,45)/t32-,33-,34-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494390
PNG
(CHEMBL3086251)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C31H32N2O4/c1-31(2,3)37-30(36)33(20-22-11-5-4-6-12-22)21-28(34)24-15-9-16-25(19-24)32-29(35)27-18-10-14-23-13-7-8-17-26(23)27/h4-19,28,34H,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
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n/an/a>7.00E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP NFEV and APP K612V mutant assessed as generation of EV40/EV42 by electrochemiluminescence assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494391
PNG
(CHEMBL3086250)
Show SMILES OC[C@H](Cc1ccccc1)NC[C@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C33H35N3O5/c37-22-29(19-24-11-4-1-5-12-24)34-21-30(38)27-17-10-18-28(20-27)35-32(39)31(26-15-8-3-9-16-26)36-33(40)41-23-25-13-6-2-7-14-25/h1-18,20,29-31,34,37-38H,19,21-23H2,(H,35,39)(H,36,40)/t29-,30-,31-/m0/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494396
PNG
(CHEMBL3086248)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C37H41N3O7/c1-37(2,3)47-36(45)40(31(24-41)27-16-9-5-10-17-27)23-32(42)29-20-13-21-30(22-29)38-34(43)33(28-18-11-6-12-19-28)39-35(44)46-25-26-14-7-4-8-15-26/h4-22,31-33,41-42H,23-25H2,1-3H3,(H,38,43)(H,39,44)/t31-,32+,33+/m1/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494389
PNG
(CHEMBL3086246)
Show SMILES CC(C)(C)OC(=O)N(C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H39N3O6/c1-36(2,3)45-35(43)39(23-26-14-7-4-8-15-26)24-31(40)29-20-13-21-30(22-29)37-33(41)32(28-18-11-6-12-19-28)38-34(42)44-25-27-16-9-5-10-17-27/h4-22,31-32,40H,23-25H2,1-3H3,(H,37,41)(H,38,42)/t31-,32-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP NFEV and APP K612V mutant assessed as generation of EV40/EV42 by electrochemiluminescence assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494390
PNG
(CHEMBL3086251)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1cccc(NC(=O)c2cccc3ccccc23)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C31H32N2O4/c1-31(2,3)37-30(36)33(20-22-11-5-4-6-12-22)21-28(34)24-15-9-16-25(19-24)32-29(35)27-18-10-14-23-13-7-8-17-26(23)27/h4-19,28,34H,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells expressing APP NFEV and wild-type alpha cleavage site assessed as generation of EV40/EV42 by electrochemil...

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494394
PNG
(CHEMBL3086238)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(-c2ccccc2)c2C=N[C@@H](c3ccccc3)C(=O)Nc12 |r,c:26|
Show InChI InChI=1S/C30H32N4O3/c1-30(2,3)37-29(36)34-18-16-33(17-19-34)25-15-14-23(21-10-6-4-7-11-21)24-20-31-26(28(35)32-27(24)25)22-12-8-5-9-13-22/h4-15,20,26H,16-19H2,1-3H3,(H,32,35)/t26-/m0/s1
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494397
PNG
(CHEMBL3086243)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1cccc(C=O)c1NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C32H36N4O6/c1-32(2,3)42-31(40)36-19-17-35(18-20-36)26-16-10-15-25(21-37)27(26)33-29(38)28(24-13-8-5-9-14-24)34-30(39)41-22-23-11-6-4-7-12-23/h4-16,21,28H,17-20,22H2,1-3H3,(H,33,38)(H,34,39)/t28-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494393
PNG
(CHEMBL3086242)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(-c2ccccc2)c(C=O)c1NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C45H44N4O6/c1-45(2,3)55-44(53)49-26-24-48(25-27-49)39-23-22-32(30-14-6-4-7-15-30)37(28-50)41(39)46-42(51)40(31-16-8-5-9-17-31)47-43(52)54-29-38-35-20-12-10-18-33(35)34-19-11-13-21-36(34)38/h4-23,28,38,40H,24-27,29H2,1-3H3,(H,46,51)(H,47,52)/t40-/m0/s1
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n/an/a 1.48E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494392
PNG
(CHEMBL3086244)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1ccc(C(=O)c2ccccc2)c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C43H43N3O7/c1-43(2,3)53-42(51)46(27-30-16-8-4-9-17-30)28-37(47)34-24-25-35(39(48)33-22-14-7-15-23-33)36(26-34)44-40(49)38(32-20-12-6-13-21-32)45-41(50)52-29-31-18-10-5-11-19-31/h4-26,37-38,47H,27-29H2,1-3H3,(H,44,49)(H,45,50)/t37-,38-/m0/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494399
PNG
(CHEMBL3086245)
Show SMILES CC(C)(C)OC(=O)N(C[C@H](O)c1ccc(C(=O)c2ccccc2)c(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C43H43N3O7/c1-43(2,3)53-42(51)46(27-30-16-8-4-9-17-30)28-37(47)34-24-25-35(39(48)33-22-14-7-15-23-33)36(26-34)44-40(49)38(32-20-12-6-13-21-32)45-41(50)52-29-31-18-10-5-11-19-31/h4-26,37-38,47H,27-29H2,1-3H3,(H,44,49)(H,45,50)/t37-,38+/m0/s1
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n/an/a 1.81E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using [acetyl-C(W8044Eu)-EVNLDAEFK-QSY7] as substrate by TR-FRET assay

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388064
PNG
(CHEMBL1237284 | TCMDC-123970)
Show SMILES COc1ccc2nc(C)cc(N=NCc3ccc(cc3)[N+]([O-])=O)c2c1 |w:11.10|
Show InChI InChI=1S/C18H16N4O3/c1-12-9-18(16-10-15(25-2)7-8-17(16)20-12)21-19-11-13-3-5-14(6-4-13)22(23)24/h3-10H,11H2,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388063
PNG
(CHEMBL2059468)
Show SMILES Cc1cc(N=NCc2ccc(cc2)[N+]([O-])=O)c2cc3OCOc3cc2n1 |w:4.3|
Show InChI InChI=1S/C18H14N4O4/c1-11-6-16(14-7-17-18(26-10-25-17)8-15(14)20-11)21-19-9-12-2-4-13(5-3-12)22(23)24/h2-8H,9-10H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50045203
PNG
(CHEMBL3310710)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C36H47F2N5O9/c1-7-21(2)29(42-25(6)44)33(48)43-30(24(5)51-19-26-14-10-8-11-15-26)34(49)41-23(4)32(47)40-22(3)31(46)36(37,38)35(50)39-18-28(45)52-20-27-16-12-9-13-17-27/h8-17,21-24,29-30H,7,18-20H2,1-6H3,(H,39,50)(H,40,47)(H,41,49)(H,42,44)(H,43,48)/t21-,22-,23-,24+,29-,30-/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay

Bioorg Med Chem Lett 24: 3582-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.044
BindingDB Entry DOI: 10.7270/Q22Z175D
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388062
PNG
(CHEMBL2059472)
Show SMILES Cc1cc(N=NCc2ccc(cc2)C#N)c2cc3OCOc3cc2n1 |w:4.3|
Show InChI InChI=1S/C19H14N4O2/c1-12-6-17(23-21-10-14-4-2-13(9-20)3-5-14)15-7-18-19(25-11-24-18)8-16(15)22-12/h2-8H,10-11H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388061
PNG
(CHEMBL2057540)
Show SMILES Cc1cc(N=NCc2ccccc2[N+]([O-])=O)c2cc3OCOc3cc2n1 |w:4.3|
Show InChI InChI=1S/C18H14N4O4/c1-11-6-15(13-7-17-18(26-10-25-17)8-14(13)20-11)21-19-9-12-4-2-3-5-16(12)22(23)24/h2-8H,9-10H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388067
PNG
(CHEMBL2059462)
Show SMILES [O-][N+](=O)c1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 |w:9.9|
Show InChI InChI=1S/C14H11N5O2/c20-19(21)11-7-5-10(6-8-11)9-15-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388066
PNG
(CHEMBL2059464)
Show SMILES [O-][N+](=O)c1ccc(CN=Nc2c3CCCCc3nc3ccccc23)cc1 |w:9.9|
Show InChI InChI=1S/C20H18N4O2/c25-24(26)15-11-9-14(10-12-15)13-21-23-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1,3,5,7,9-12H,2,4,6,8,13H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50388065
PNG
(CHEMBL1237282 | TCMDC-142139)
Show SMILES COc1ccc2nccc(N=NCc3ccc(cc3)[N+]([O-])=O)c2c1 |w:10.9|
Show InChI InChI=1S/C17H14N4O3/c1-24-14-6-7-16-15(10-14)17(8-9-18-16)20-19-11-12-2-4-13(5-3-12)21(22)23/h2-10H,11H2,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay

Bioorg Med Chem Lett 22: 5317-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.023
BindingDB Entry DOI: 10.7270/Q2SF2X79
More data for this
Ligand-Target Pair
Subtilisin-like protease 1


(Plasmodium falciparum)		BDBM50045204
PNG
(CHEMBL3310824)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCCC(O)=O |r|
Show InChI InChI=1S/C29H49F2N7O10/c1-7-14(2)21(37-25(45)19(36-18(6)40)10-8-9-12-32)26(46)38-22(17(5)39)27(47)35-16(4)24(44)34-15(3)23(43)29(30,31)28(48)33-13-11-20(41)42/h14-17,19,21-22,39H,7-13,32H2,1-6H3,(H,33,48)(H,34,44)(H,35,47)(H,36,40)(H,37,45)(H,38,46)(H,41,42)/t14-,15-,16-,17+,19-,21-,22-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay

Bioorg Med Chem Lett 24: 3582-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.044
BindingDB Entry DOI: 10.7270/Q22Z175D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50494389
PNG
(CHEMBL3086246)
Show SMILES CC(C)(C)OC(=O)N(C[C@@H](O)c1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c1)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H39N3O6/c1-36(2,3)45-35(43)39(23-26-14-7-4-8-15-26)24-31(40)29-20-13-21-30(22-29)37-33(41)32(28-18-11-6-12-19-28)38-34(42)44-25-27-16-9-5-10-17-27/h4-22,31-32,40H,23-25H2,1-3H3,(H,37,41)(H,38,42)/t31-,32-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells expressing APP NFEV and wild-type alpha cleavage site assessed as generation of EV40/EV42 by electrochemil...

Eur J Med Chem 70: 233-47 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.056
BindingDB Entry DOI: 10.7270/Q29026Q2
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561322
PNG
(CHEMBL4741626)
Show SMILES CN(C)c1ccc2cc([nH]c2c1)C(=O)N1CCc2[nH]c3ccccc3c2C1
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n/an/an/an/a 120n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561323
PNG
(CHEMBL4761482)
Show SMILES O=C(N1CCc2[nH]c3ccccc3c2C1)c1cnn(c1)-c1ccccc1
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n/an/an/an/a 4.10E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561324
PNG
(CHEMBL4744909)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
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n/an/an/an/a 350n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561325
PNG
(CHEMBL4783477)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc[nH]n1
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n/an/an/an/a 1.06E+4n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561326
PNG
(CHEMBL4745080)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc(C)[nH]n1
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n/an/an/an/a 6.00E+4n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561327
PNG
(CHEMBL4750913)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(C)C
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n/an/an/an/a 5.70E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561328
PNG
(CHEMBL4796643)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)-c1ccccc1
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n/an/an/an/a 820n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561329
PNG
(CHEMBL4740049)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1c[nH]c(n1)C(F)(F)F
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n/an/an/an/a 2.80E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561330
PNG
(CHEMBL4787986)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1ccc(Br)o1
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n/an/an/an/a 3.70E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561331
PNG
(CHEMBL4799939)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc2ccc(cc2[nH]1)N(C)C
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n/an/an/an/a 150n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561332
PNG
(CHEMBL4747252)
Show SMILES COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc(n(C)n1)C(F)(F)F
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n/an/an/an/a 7.10E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561333
PNG
(CHEMBL4791435)
Show SMILES COc1ccc2n(C)c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
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n/an/an/an/a 2.10E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561334
PNG
(CHEMBL4755366)
Show SMILES FC(F)(F)c1cc(n[nH]1)C(=O)N1CCc2[nH]c3ccccc3c2C1
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n/an/an/an/a 230n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561335
PNG
(CHEMBL4757589)
Show SMILES Cc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/an/an/a 270n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561336
PNG
(CHEMBL4741540)
Show SMILES Cc1cccc2[nH]c3CCN(Cc3c12)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

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n/an/an/an/a 480n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561337
PNG
(CHEMBL4759920)
Show SMILES Cc1ccc2c3CN(CCc3[nH]c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

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antibodypedia
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n/an/an/an/a 200n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561338
PNG
(CHEMBL4762219)
Show SMILES Cc1cccc2c3CN(CCc3[nH]c12)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

UniProtKB/SwissProt

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n/an/an/an/a 1.14E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561339
PNG
(CHEMBL4780866)
Show SMILES CC(C)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

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n/an/an/an/a 1.40E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561340
PNG
(CHEMBL4780584)
Show SMILES Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

UniProtKB/SwissProt

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n/an/an/an/a 480n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561341
PNG
(CHEMBL4745672)
Show SMILES Fc1cccc2c3CN(CCc3[nH]c12)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

UniProtKB/SwissProt

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n/an/an/an/a 96n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561342
PNG
(CHEMBL4795877)
Show SMILES FC(F)(F)c1cc(n[nH]1)C(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(F)(F)F
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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n/an/an/an/a 440n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561343
PNG
(CHEMBL4796353)
Show SMILES FC(F)(F)Oc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)c1cc([nH]n1)C(F)(F)F
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/an/an/a 160n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))		BDBM50561344
PNG
(CHEMBL4776837)
Show SMILES FC(F)(F)c1cc(n[nH]1)C(=O)N1CCc2[nH]c3ccc(cc3c2C1)C#N
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/an/an/a 1.90E+3n/an/an/an/a


TBA

Assay Description
Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated fo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01050
BindingDB Entry DOI: 10.7270/Q2639TFP
More data for this
Ligand-Target Pair
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