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Compile Data Set for Download or QSAR

Found 80 hits with Last Name = 'santos' and Initial = 'mm'   
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
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry


Bioorg Med Chem 19: 7635-42 (2011)


Article DOI: 10.1016/j.bmc.2011.10.018
BindingDB Entry DOI: 10.7270/Q290247Z
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 59.1n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Falcipain-2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 112n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 482n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441679
PNG
(CHEMBL2435700)
Show SMILES Clc1ccc2c(NCCNc3c(NCCNc4ccnc5cc(Cl)ccc45)c(=O)c3=O)ccnc2c1
Show InChI InChI=1S/C26H22Cl2N6O2/c27-15-1-3-17-19(5-7-29-21(17)13-15)31-9-11-33-23-24(26(36)25(23)35)34-12-10-32-20-6-8-30-22-14-16(28)2-4-18(20)22/h1-8,13-14,33-34H,9-12H2,(H,29,31)(H,30,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441678
PNG
(CHEMBL2435701)
Show SMILES Clc1ccc2c(NCCCNc3c(NCCCNc4ccnc5cc(Cl)ccc45)c(=O)c3=O)ccnc2c1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-17-3-5-19-21(7-13-33-23(19)15-17)31-9-1-11-35-25-26(28(38)27(25)37)36-12-2-10-32-22-8-14-34-24-16-18(30)4-6-20(22)24/h3-8,13-16,35-36H,1-2,9-12H2,(H,31,33)(H,32,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441677
PNG
(CHEMBL2435702)
Show SMILES Clc1ccc2c(NCCCCNc3c(NCCCCNc4ccnc5cc(Cl)ccc45)c(=O)c3=O)ccnc2c1
Show InChI InChI=1S/C30H30Cl2N6O2/c31-19-5-7-21-23(9-15-35-25(21)17-19)33-11-1-3-13-37-27-28(30(40)29(27)39)38-14-4-2-12-34-24-10-16-36-26-18-20(32)6-8-22(24)26/h5-10,15-18,37-38H,1-4,11-14H2,(H,33,35)(H,34,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441680
PNG
(CHEMBL2435698)
Show SMILES CCCCOc1c(N2CCN(CC2)c2ccnc3cc(Cl)ccc23)c(=O)c1=O
Show InChI InChI=1S/C21H22ClN3O3/c1-2-3-12-28-21-18(19(26)20(21)27)25-10-8-24(9-11-25)17-6-7-23-16-13-14(22)4-5-15(16)17/h4-7,13H,2-3,8-12H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441681
PNG
(CHEMBL2435697)
Show SMILES CCCCOc1c(NCCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
Show InChI InChI=1S/C20H22ClN3O3/c1-2-3-11-27-20-17(18(25)19(20)26)24-9-4-8-22-15-7-10-23-16-12-13(21)5-6-14(15)16/h5-7,10,12,24H,2-4,8-9,11H2,1H3,(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441682
PNG
(CHEMBL2435696)
Show SMILES CCCCOc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
Show InChI InChI=1S/C19H20ClN3O3/c1-2-3-10-26-19-16(17(24)18(19)25)23-9-8-22-14-6-7-21-15-11-12(20)4-5-13(14)15/h4-7,11,23H,2-3,8-10H2,1H3,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441683
PNG
(CHEMBL2435695)
Show SMILES COc1c(NCCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
Show InChI InChI=1S/C17H16ClN3O3/c1-24-17-14(15(22)16(17)23)21-7-2-6-19-12-5-8-20-13-9-10(18)3-4-11(12)13/h3-5,8-9,21H,2,6-7H2,1H3,(H,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441676
PNG
(CHEMBL2435704)
Show SMILES Clc1ccc2c(NCCNC(=O)[C@H](Cc3ccccc3)Nc3c(N[C@@H](Cc4ccccc4)C(=O)NCCNc4ccnc5cc(Cl)ccc45)c(=O)c3=O)ccnc2c1 |r|
Show InChI InChI=1S/C44H40Cl2N8O4/c45-29-11-13-31-33(15-17-47-35(31)25-29)49-19-21-51-43(57)37(23-27-7-3-1-4-8-27)53-39-40(42(56)41(39)55)54-38(24-28-9-5-2-6-10-28)44(58)52-22-20-50-34-16-18-48-36-26-30(46)12-14-32(34)36/h1-18,25-26,37-38,53-54H,19-24H2,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441675
PNG
(CHEMBL2435705)
Show SMILES CCCCOc1c(NCCCC(C)Nc2cc(OC)cc3cccnc23)c(=O)c1=O
Show InChI InChI=1S/C23H29N3O4/c1-4-5-12-30-23-20(21(27)22(23)28)25-10-6-8-15(2)26-18-14-17(29-3)13-16-9-7-11-24-19(16)18/h7,9,11,13-15,25-26H,4-6,8,10,12H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50441684
PNG
(CHEMBL2435694)
Show SMILES COc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
Show InChI InChI=1S/C16H14ClN3O3/c1-23-16-13(14(21)15(16)22)20-7-6-19-11-4-5-18-12-8-9(17)2-3-10(11)12/h2-5,8,20H,6-7H2,1H3,(H,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50346373
PNG
((2S,5S,8S,11S)-8-(2-carboxyethyl)-11-(carboxymethy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCl |r|
Show InChI InChI=1S/C21H31ClN4O11/c1-9(2)18(21(37)25-12(6-16(31)32)14(28)8-22)26-19(35)11(4-5-15(29)30)24-20(36)13(7-17(33)34)23-10(3)27/h9,11-13,18H,4-8H2,1-3H3,(H,23,27)(H,24,36)(H,25,37)(H,26,35)(H,29,30)(H,31,32)(H,33,34)/t11-,12-,13-,18-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326100
PNG
((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C=CS(=O)(=O)c1ccccc1 |r,w:24.27|
Show InChI InChI=1S/C26H23NO6S/c28-25(29)16-18(14-15-34(31,32)19-8-2-1-3-9-19)27-26(30)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-15,18,24H,16-17H2,(H,27,30)(H,28,29)/t18-/m1/s1
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n/an/a 1.62E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326101
PNG
((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...)
Show SMILES CS(=O)(=O)C=C[C@H](CC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12 |r,w:4.3|
Show InChI InChI=1S/C21H21NO6S/c1-29(26,27)11-10-14(12-20(23)24)22-21(25)28-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,14,19H,12-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1
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n/an/a 2.37E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326093
PNG
((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:25.26|
Show InChI InChI=1S/C25H30N2O7S/c1-3-18(2)23(27-25(31)34-17-19-10-6-4-7-11-19)24(30)26-20(16-22(28)29)14-15-35(32,33)21-12-8-5-9-13-21/h4-15,18,20,23H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t18-,20+,23-/m0/s1
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n/an/a 2.83E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326097
PNG
((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...)
Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:31.34|
Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/m1/s1
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n/an/a 2.88E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326096
PNG
((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...)
Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/m1/s1
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n/an/a 2.99E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326095
PNG
((S)-3-((2S,3S)-2-(benzyloxycarbonylamino)-3-methyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:25.26|
Show InChI InChI=1S/C20H28N2O7S/c1-4-14(2)18(22-20(26)29-13-15-8-6-5-7-9-15)19(25)21-16(12-17(23)24)10-11-30(3,27)28/h5-11,14,16,18H,4,12-13H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,16+,18-/m0/s1
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n/an/a 3.05E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326097
PNG
((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...)
Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:31.34|
Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/m1/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326094
PNG
((S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbuta...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O |r,w:24.25|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-,17+/m1/s1
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n/an/a 3.53E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339249
PNG
((Z/E)-(S)-2-((7-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2c1cccc2Cl |r,w:14.14|
Show InChI InChI=1S/C20H28ClN3O2/c1-12(2)8-9-22-20(26)17(10-13(3)4)23-11-15-14-6-5-7-16(21)18(14)24-19(15)25/h5-7,11-13,15,17H,8-10H2,1-4H3,(H,22,26)(H,24,25)/t15?,17-/m0/s1
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n/an/a 4.21E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339250
PNG
((Z/E)-(S)-2-((5-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1ccccc1)N=CC1C(=O)Nc2ccc(Cl)cc12 |r,w:17.18|
Show InChI InChI=1S/C23H26ClN3O2/c1-15(2)10-11-25-23(29)21(12-16-6-4-3-5-7-16)26-14-19-18-13-17(24)8-9-20(18)27-22(19)28/h3-9,13-15,19,21H,10-12H2,1-2H3,(H,25,29)(H,27,28)/t19?,21-/m0/s1
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n/an/a 4.33E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339251
PNG
((Z/E)-(S)-2-((7-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](CCc1ccccc1)N=CC1C(=O)Nc2c1cccc2Cl |r,w:18.19|
Show InChI InChI=1S/C24H28ClN3O2/c1-16(2)13-14-26-24(30)21(12-11-17-7-4-3-5-8-17)27-15-19-18-9-6-10-20(25)22(18)28-23(19)29/h3-10,15-16,19,21H,11-14H2,1-2H3,(H,26,30)(H,28,29)/t19?,21-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339252
PNG
((Z/E)-(S)-2-((5-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2ccc(Cl)cc12 |r,w:14.14|
Show InChI InChI=1S/C20H28ClN3O2/c1-12(2)7-8-22-20(26)18(9-13(3)4)23-11-16-15-10-14(21)5-6-17(15)24-19(16)25/h5-6,10-13,16,18H,7-9H2,1-4H3,(H,22,26)(H,24,25)/t16?,18-/m0/s1
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n/an/a 4.41E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339253
PNG
((Z/E)-(S)-2-((6-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2cc(Cl)ccc12 |r,w:14.14|
Show InChI InChI=1S/C20H28ClN3O2/c1-12(2)7-8-22-20(26)18(9-13(3)4)23-11-16-15-6-5-14(21)10-17(15)24-19(16)25/h5-6,10-13,16,18H,7-9H2,1-4H3,(H,22,26)(H,24,25)/t16?,18-/m0/s1
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n/an/a 4.85E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339254
PNG
((Z/E)-(S)-N-isopentyl-2-((2-oxoindolin-3-ylidene)m...)
Show SMILES CC(C)CCNC(=O)[C@H](CCc1ccccc1)N=CC1C(=O)Nc2ccccc12 |r,w:18.19|
Show InChI InChI=1S/C24H29N3O2/c1-17(2)14-15-25-24(29)22(13-12-18-8-4-3-5-9-18)26-16-20-19-10-6-7-11-21(19)27-23(20)28/h3-11,16-17,20,22H,12-15H2,1-2H3,(H,25,29)(H,27,28)/t20?,22-/m0/s1
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n/an/a 4.99E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339255
PNG
((Z/E)-3-(N,N-Dimethylaminomethylene)indolin-2-one ...)
Show SMILES CN(C)C=C1C(=O)Nc2ccccc12 |w:3.2|
Show InChI InChI=1S/C11H12N2O/c1-13(2)7-9-8-5-3-4-6-10(8)12-11(9)14/h3-7H,1-2H3,(H,12,14)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339256
PNG
((Z/E)-5-chloro-3-((dimethylamino)methylene)indolin...)
Show SMILES CN(C)C=C1C(=O)Nc2ccc(Cl)cc12 |w:3.2|
Show InChI InChI=1S/C11H11ClN2O/c1-14(2)6-9-8-5-7(12)3-4-10(8)13-11(9)15/h3-6H,1-2H3,(H,13,15)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339257
PNG
((Z/E)-6-chloro-3-((dimethylamino)methylene)indolin...)
Show SMILES CN(C)C=C1C(=O)Nc2cc(Cl)ccc12 |w:3.2|
Show InChI InChI=1S/C11H11ClN2O/c1-14(2)6-9-8-4-3-7(12)5-10(8)13-11(9)15/h3-6H,1-2H3,(H,13,15)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339258
PNG
((Z/E)-7-chloro-3-((dimethylamino)methylene)indolin...)
Show SMILES CN(C)C=C1C(=O)Nc2c1cccc2Cl |w:3.2|
Show InChI InChI=1S/C11H11ClN2O/c1-14(2)6-8-7-4-3-5-9(12)10(7)13-11(8)15/h3-6H,1-2H3,(H,13,15)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339259
PNG
((Z/E)-3-((dimethylamino)methylene)-1-methylindolin...)
Show SMILES CN(C)C=C1C(=O)N(C)c2ccccc12 |w:3.2|
Show InChI InChI=1S/C12H14N2O/c1-13(2)8-10-9-6-4-5-7-11(9)14(3)12(10)15/h4-8H,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339260
PNG
((Z/E)-3-(benzylthiomethylene)indolin-2-one | CHEMB...)
Show SMILES O=C1Nc2ccccc2C1=CSCc1ccccc1 |w:10.12|
Show InChI InChI=1S/C16H13NOS/c18-16-14(13-8-4-5-9-15(13)17-16)11-19-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,17,18)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339261
PNG
(3-((phenylamino)methylene)indolin-2-one | CHEMBL16...)
Show SMILES O=C1Nc2ccccc2C1C=Nc1ccccc1 |w:10.11|
Show InChI InChI=1S/C15H12N2O/c18-15-13(10-16-11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h1-10,13H,(H,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339262
PNG
((Z/E)-ethyl 2-((2-oxoindolin-3-ylidene)methylamino...)
Show SMILES CCOC(=O)CN=CC1C(=O)Nc2ccccc12 |w:7.7|
Show InChI InChI=1S/C13H14N2O3/c1-2-18-12(16)8-14-7-10-9-5-3-4-6-11(9)15-13(10)17/h3-7,10H,2,8H2,1H3,(H,15,17)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339263
PNG
((Z/E)-(S)-ethyl 2-((2-oxoindolin-3-ylidene)methyla...)
Show SMILES CCOC(=O)[C@H](Cc1ccccc1)N=CC1C(=O)Nc2ccccc12 |r,w:14.15|
Show InChI InChI=1S/C20H20N2O3/c1-2-25-20(24)18(12-14-8-4-3-5-9-14)21-13-16-15-10-6-7-11-17(15)22-19(16)23/h3-11,13,16,18H,2,12H2,1H3,(H,22,23)/t16?,18-/m0/s1
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339264
PNG
((Z/E)-(S)-N-isopentyl-4-methyl-2-((2-oxoindolin-3-...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2ccccc12 |r,w:14.14|
Show InChI InChI=1S/C20H29N3O2/c1-13(2)9-10-21-20(25)18(11-14(3)4)22-12-16-15-7-5-6-8-17(15)23-19(16)24/h5-8,12-14,16,18H,9-11H2,1-4H3,(H,21,25)(H,23,24)/t16?,18-/m0/s1
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339265
PNG
((Z/E)-(S)-N-isopentyl-4-methyl-2-((1-methyl-2-oxoi...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)N(C)c2ccccc12 |r,w:14.14|
Show InChI InChI=1S/C21H31N3O2/c1-14(2)10-11-22-20(25)18(12-15(3)4)23-13-17-16-8-6-7-9-19(16)24(5)21(17)26/h6-9,13-15,17-18H,10-12H2,1-5H3,(H,22,25)/t17?,18-/m0/s1
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339266
PNG
((Z/E)-N-isopentyl-2-((2-oxoindolin-3-ylidene)methy...)
Show SMILES CC(C)CCNC(=O)CN=CC1C(=O)Nc2ccccc12 |w:10.10|
Show InChI InChI=1S/C16H21N3O2/c1-11(2)7-8-18-15(20)10-17-9-13-12-5-3-4-6-14(12)19-16(13)21/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,20)(H,19,21)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339267
PNG
((Z/E)-3-((3-(7-chloroquinolin-4-ylamino)propylamin...)
Show SMILES Clc1ccc2c(NCCCN=CC3C(=O)Nc4ccccc34)ccnc2c1 |w:11.11|
Show InChI InChI=1S/C21H19ClN4O/c22-14-6-7-16-18(8-11-25-20(16)12-14)24-10-3-9-23-13-17-15-4-1-2-5-19(15)26-21(17)27/h1-2,4-8,11-13,17H,3,9-10H2,(H,24,25)(H,26,27)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339268
PNG
((Z/E)-5-chloro-3-((3-(7-chloroquinolin-4-ylamino)p...)
Show SMILES Clc1ccc2NC(=O)C(C=NCCCNc3ccnc4cc(Cl)ccc34)c2c1 |w:9.8|
Show InChI InChI=1S/C21H18Cl2N4O/c22-13-3-5-19-16(10-13)17(21(28)27-19)12-24-7-1-8-25-18-6-9-26-20-11-14(23)2-4-15(18)20/h2-6,9-12,17H,1,7-8H2,(H,25,26)(H,27,28)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339269
PNG
((Z/E)-6-chloro-3-((3-(7-chloroquinolin-4-ylamino)p...)
Show SMILES Clc1ccc2C(C=NCCCNc3ccnc4cc(Cl)ccc34)C(=O)Nc2c1 |w:6.5|
Show InChI InChI=1S/C21H18Cl2N4O/c22-13-3-5-16-18(6-9-26-19(16)10-13)25-8-1-7-24-12-17-15-4-2-14(23)11-20(15)27-21(17)28/h2-6,9-12,17H,1,7-8H2,(H,25,26)(H,27,28)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339270
PNG
((Z/E)-7-chloro-3-((3-(7-chloroquinolin-4-ylamino)p...)
Show SMILES Clc1ccc2c(NCCCN=CC3C(=O)Nc4c3cccc4Cl)ccnc2c1 |w:11.11|
Show InChI InChI=1S/C21H18Cl2N4O/c22-13-5-6-15-18(7-10-26-19(15)11-13)25-9-2-8-24-12-16-14-3-1-4-17(23)20(14)27-21(16)28/h1,3-7,10-12,16H,2,8-9H2,(H,25,26)(H,27,28)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50339271
PNG
((Z/E)-3-((3-(7-chloroquinolin-4-ylamino)propylamin...)
Show SMILES CN1C(=O)C(C=NCCCNc2ccnc3cc(Cl)ccc23)c2ccccc12 |w:5.4|
Show InChI InChI=1S/C22H21ClN4O/c1-27-21-6-3-2-5-16(21)18(22(27)28)14-24-10-4-11-25-19-9-12-26-20-13-15(23)7-8-17(19)20/h2-3,5-9,12-14,18H,4,10-11H2,1H3,(H,25,26)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50339264
PNG
((Z/E)-(S)-N-isopentyl-4-methyl-2-((2-oxoindolin-3-...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2ccccc12 |r,w:14.14|
Show InChI InChI=1S/C20H29N3O2/c1-13(2)9-10-21-20(25)18(11-14(3)4)22-12-16-15-7-5-6-8-17(15)23-19(16)24/h5-8,12-14,16,18H,9-11H2,1-4H3,(H,21,25)(H,23,24)/t16?,18-/m0/s1
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50339252
PNG
((Z/E)-(S)-2-((5-chloro-2-oxoindolin-3-ylidene)meth...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1C(=O)Nc2ccc(Cl)cc12 |r,w:14.14|
Show InChI InChI=1S/C20H28ClN3O2/c1-12(2)7-8-22-20(26)18(9-13(3)4)23-11-16-15-10-14(21)5-6-17(15)24-19(16)25/h5-6,10-13,16,18H,7-9H2,1-4H3,(H,22,26)(H,24,25)/t16?,18-/m0/s1
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
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