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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'mahesh' and Initial = 'r'   
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
Falcipain-2


(Plasmodium falciparum)
BDBM50074428
PNG
(CHEMBL3409895)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C39H52FN7O5/c1-25(2)20-32(43-37(49)33(21-26(3)4)45-39(51)46-17-8-5-9-18-46)36(48)44-34(22-27-23-42-31-11-7-6-10-30(27)31)38(50)47-19-16-41-35(47)24-52-29-14-12-28(40)13-15-29/h6-7,10-15,23,25-26,32-34,42H,5,8-9,16-22,24H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t32-,33-,34-/s2
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200n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074132
PNG
(CHEMBL3409913)
Show SMILES COc1ccc(OC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCC2)cc1 |r|
Show InChI InChI=1/C39H57N5O6/c1-27(2)23-33(40-37(46)34(24-28(3)4)42-39(48)43-20-10-7-11-21-43)36(45)41-35(25-29-13-8-6-9-14-29)38(47)44-22-12-15-30(44)26-50-32-18-16-31(49-5)17-19-32/h6,8-9,13-14,16-19,27-28,30,33-35H,7,10-12,15,20-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t30-,33-,34-,35-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074133
PNG
(CHEMBL3409912)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C37H52FN5O6/c1-25(2)21-31(39-35(45)32(22-26(3)4)41-37(47)42-17-19-48-20-18-42)34(44)40-33(23-27-9-6-5-7-10-27)36(46)43-16-8-11-29(43)24-49-30-14-12-28(38)13-15-30/h5-7,9-10,12-15,25-26,29,31-33H,8,11,16-24H2,1-4H3,(H,39,45)(H,40,44)(H,41,47)/t29-,31-,32-,33-/s2
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300n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074144
PNG
(CHEMBL3409901)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C39H53FN6O6/c1-25(2)20-33(42-37(48)34(21-26(3)4)44-39(50)45-16-18-51-19-17-45)36(47)43-35(22-27-23-41-32-10-6-5-9-31(27)32)38(49)46-15-7-8-29(46)24-52-30-13-11-28(40)12-14-30/h5-6,9-14,23,25-26,29,33-35,41H,7-8,15-22,24H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t29-,33-,34-,35-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074143
PNG
(CHEMBL3409902)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/s2
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400n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074130
PNG
(CHEMBL3409915)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C32H41N5O5/c1-21(2)18-25(33-30(39)26(19-22(3)4)35-32(41)28-16-11-17-42-28)29(38)34-27(20-23-12-7-5-8-13-23)31(40)37-36-24-14-9-6-10-15-24/h5-17,21-22,25-27,36H,18-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,37,40)/t25-,26-,27-/s2
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600n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074131
PNG
(CHEMBL3409914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1 |r|
Show InChI InChI=1/C33H48N6O4/c1-23(2)20-27(34-31(41)28(21-24(3)4)36-33(43)39-18-12-7-13-19-39)30(40)35-29(22-25-14-8-5-9-15-25)32(42)38-37-26-16-10-6-11-17-26/h5-6,8-11,14-17,23-24,27-29,37H,7,12-13,18-22H2,1-4H3,(H,34,41)(H,35,40)(H,36,43)(H,38,42)/t27-,28-,29-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074145
PNG
(CHEMBL3409900)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C36H49FN6O5/c1-24(2)21-29(39-33(44)30(22-25(3)4)40-36(47)42-18-9-6-10-19-42)34(45)41-32(26-11-7-5-8-12-26)35(46)43-20-17-38-31(43)23-48-28-15-13-27(37)14-16-28/h5,7-8,11-16,24-25,29-30,32H,6,9-10,17-23H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,30-,32-/s2
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800n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074138
PNG
(CHEMBL3409907)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C36H50FN5O6/c1-24(2)21-30(38-33(43)31(22-25(3)4)39-36(46)41-17-19-47-20-18-41)34(44)40-32(26-9-6-5-7-10-26)35(45)42-16-8-11-28(42)23-48-29-14-12-27(37)13-15-29/h5-7,9-10,12-15,24-25,28,30-32H,8,11,16-23H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,30-,31-,32-/s2
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1.10E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074137
PNG
(CHEMBL3409908)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C37H52FN5O5/c1-25(2)22-31(39-34(44)32(23-26(3)4)40-37(47)42-19-9-6-10-20-42)35(45)41-33(27-12-7-5-8-13-27)36(46)43-21-11-14-29(43)24-48-30-17-15-28(38)16-18-30/h5,7-8,12-13,15-18,25-26,29,31-33H,6,9-11,14,19-24H2,1-4H3,(H,39,44)(H,40,47)(H,41,45)/t29-,31-,32-,33-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074434
PNG
(CHEMBL3409894)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:44|
Show InChI InChI=1/C38H50FN7O6/c1-24(2)19-31(42-36(48)32(20-25(3)4)44-38(50)45-15-17-51-18-16-45)35(47)43-33(21-26-22-41-30-8-6-5-7-29(26)30)37(49)46-14-13-40-34(46)23-52-28-11-9-27(39)10-12-28/h5-12,22,24-25,31-33,41H,13-21,23H2,1-4H3,(H,42,48)(H,43,47)(H,44,50)/t31-,32-,33-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074142
PNG
(CHEMBL3409903)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/s2
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2.53E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074141
PNG
(CHEMBL3409904)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/s2
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3.29E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074139
PNG
(CHEMBL3409906)
Show SMILES COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2COc2ccc(F)cc2)CC1 |r|
Show InChI InChI=1/C43H59FN6O7/c1-27(2)21-36(46-39(51)25-49-19-16-29(17-20-49)43(55)56-5)40(52)47-37(22-28(3)4)41(53)48-38(23-30-24-45-35-11-7-6-10-34(30)35)42(54)50-18-8-9-32(50)26-57-33-14-12-31(44)13-15-33/h6-7,10-15,24,27-29,32,36-38,45H,8-9,16-23,25-26H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)/t32-,36-,37-,38-/s2
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4.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074326
PNG
(CHEMBL3409897)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:48|
Show InChI InChI=1/C42H58FN7O6/c1-27(2)21-35(46-39(52)25-49-17-13-29(14-18-49)15-20-51)40(53)47-36(22-28(3)4)41(54)48-37(23-30-24-45-34-8-6-5-7-33(30)34)42(55)50-19-16-44-38(50)26-56-32-11-9-31(43)10-12-32/h5-12,24,27-29,35-37,45,51H,13-23,25-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-/s2
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6.20E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074146
PNG
(CHEMBL3409899)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)C(=O)N[C@H](C(=O)N1CCN=C1COc1ccc(F)cc1)c1ccccc1 |r,c:32|
Show InChI InChI=1/C35H47FN6O6/c1-23(2)20-28(38-32(43)29(21-24(3)4)39-35(46)41-16-18-47-19-17-41)33(44)40-31(25-8-6-5-7-9-25)34(45)42-15-14-37-30(42)22-48-27-12-10-26(36)11-13-27/h5-13,23-24,28-29,31H,14-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,44)/t28-,29-,31-/s2
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7.00E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074140
PNG
(CHEMBL3409905)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C41H58FN7O5/c1-27(2)21-35(44-38(50)25-48-19-17-47(5)18-20-48)39(51)45-36(22-28(3)4)40(52)46-37(23-29-24-43-34-11-7-6-10-33(29)34)41(53)49-16-8-9-31(49)26-54-32-14-12-30(42)13-15-32/h6-7,10-15,24,27-28,31,35-37,43H,8-9,16-23,25-26H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t31-,35-,36-,37-/s2
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7.49E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074129
PNG
(CHEMBL3410086)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)c1nc(co1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r|
Show InChI InChI=1/C34H42FN5O6/c1-23(2)19-28(38-34(43)39-15-17-44-18-16-39)32-37-30(22-46-32)31(41)36-29(20-24-7-4-3-5-8-24)33(42)40-14-6-9-26(40)21-45-27-12-10-25(35)11-13-27/h3-5,7-8,10-13,22-23,26,28-29H,6,9,14-21H2,1-2H3,(H,36,41)(H,38,43)/t26-,28-,29-/s2
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8.60E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074136
PNG
(CHEMBL3409909)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(CCO)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C40H58FN5O6/c1-27(2)23-34(42-36(48)25-45-20-16-29(17-21-45)18-22-47)38(49)43-35(24-28(3)4)39(50)44-37(30-9-6-5-7-10-30)40(51)46-19-8-11-32(46)26-52-33-14-12-31(41)13-15-33/h5-7,9-10,12-15,27-29,32,34-35,37,47H,8,11,16-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)/t32-,34-,35-,37-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074135
PNG
(CHEMBL3409910)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1COc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1/C38H55FN6O5/c1-26(2)22-32(40-34(46)24-44-20-18-43(5)19-21-44)36(47)41-33(23-27(3)4)37(48)42-35(28-10-7-6-8-11-28)38(49)45-17-9-12-30(45)25-50-31-15-13-29(39)14-16-31/h6-8,10-11,13-16,26-27,30,32-33,35H,9,12,17-25H2,1-5H3,(H,40,46)(H,41,47)(H,42,48)/t30-,32-,33-,35-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074212
PNG
(CHEMBL3409898)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H55FN8O5/c1-26(2)20-33(44-37(50)24-48-18-16-47(5)17-19-48)38(51)45-34(21-27(3)4)39(52)46-35(22-28-23-43-32-9-7-6-8-31(28)32)40(53)49-15-14-42-36(49)25-54-30-12-10-29(41)11-13-30/h6-13,23,26-27,33-35,43H,14-22,24-25H2,1-5H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.06E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074327
PNG
(CHEMBL3409896)
Show SMILES CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 |r,c:46|
Show InChI InChI=1/C40H54FN7O6/c1-25(2)19-33(44-37(50)23-47-16-13-29(49)14-17-47)38(51)45-34(20-26(3)4)39(52)46-35(21-27-22-43-32-8-6-5-7-31(27)32)40(53)48-18-15-42-36(48)24-54-30-11-9-28(41)10-12-30/h5-12,22,25-26,29,33-35,43,49H,13-21,23-24H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t33-,34-,35-/s2
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1.36E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50074134
PNG
(CHEMBL3409911)
Show SMILES COC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCC[C@H]2COc2ccc(F)cc2)c2ccccc2)CC1 |r|
Show InChI InChI=1/C40H56FN5O7/c1-26(2)22-33(42-35(47)24-45-20-17-29(18-21-45)40(51)52-5)37(48)43-34(23-27(3)4)38(49)44-36(28-10-7-6-8-11-28)39(50)46-19-9-12-31(46)25-53-32-15-13-30(41)14-16-32/h6-8,10-11,13-16,26-27,29,31,33-34,36H,9,12,17-25H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t31-,33-,34-,36-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay


Bioorg Med Chem 23: 2221-40 (2015)


Article DOI: 10.1016/j.bmc.2015.02.062
BindingDB Entry DOI: 10.7270/Q25T3N64
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50154910
PNG
(CHEMBL3775353)
Show SMILES COc1ccc(cc1\C=C1\C(=O)Nc2ccc(F)cc12)C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C26H22FNO6/c1-31-21-8-5-14(24(29)16-11-22(32-2)25(34-4)23(12-16)33-3)9-15(21)10-19-18-13-17(27)6-7-20(18)28-26(19)30/h5-13H,1-4H3,(H,28,30)/b19-10+
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n/an/a 1.01E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine brain tubulin polymerization after 1 hr by fluorescence assay


Bioorg Med Chem 24: 1729-40 (2016)


BindingDB Entry DOI: 10.7270/Q22809G0
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 1.06E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine brain tubulin polymerization after 1 hr by fluorescence assay


Bioorg Med Chem 24: 1729-40 (2016)


BindingDB Entry DOI: 10.7270/Q22809G0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin beta chain


(Sus scrofa)
BDBM50154909
PNG
(CHEMBL3775082)
Show SMILES COc1ccc2NC(=O)\C(=C\c3cc(ccc3OC)C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1
Show InChI InChI=1S/C27H25NO7/c1-31-18-7-8-21-19(14-18)20(27(30)28-21)11-16-10-15(6-9-22(16)32-2)25(29)17-12-23(33-3)26(35-5)24(13-17)34-4/h6-14H,1-5H3,(H,28,30)/b20-11+
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n/an/a 1.23E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine brain tubulin polymerization after 1 hr by fluorescence assay


Bioorg Med Chem 24: 1729-40 (2016)


BindingDB Entry DOI: 10.7270/Q22809G0
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410878
PNG
(CHEMBL207233)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCOCC2)c(O)c(c1)N1CCOCC1
Show InChI InChI=1S/C25H29N5O5/c1-33-25-22(27-19-4-2-3-5-20(19)28-25)24(32)26-18-14-17(16-29-6-10-34-11-7-29)23(31)21(15-18)30-8-12-35-13-9-30/h2-5,14-15,31H,6-13,16H2,1H3,(H,26,32)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410879
PNG
(CHEMBL207266)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
Show InChI InChI=1S/C22H25N5O3/c1-26-9-11-27(12-10-26)14-15-13-16(7-8-19(15)28)23-21(29)20-22(30-2)25-18-6-4-3-5-17(18)24-20/h3-8,13,28H,9-12,14H2,1-2H3,(H,23,29)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410880
PNG
(CHEMBL377027)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCOCC2)c1
Show InChI InChI=1S/C22H24N4O4/c1-2-30-22-20(24-17-5-3-4-6-18(17)25-22)21(28)23-16-7-8-19(27)15(13-16)14-26-9-11-29-12-10-26/h3-8,13,27H,2,9-12,14H2,1H3,(H,23,28)
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Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410881
PNG
(CHEMBL207876)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(C)CC2)c(O)c(c1)N1CCN(C)CC1
Show InChI InChI=1S/C28H37N7O3/c1-4-38-28-25(30-22-7-5-6-8-23(22)31-28)27(37)29-21-17-20(19-34-13-9-32(2)10-14-34)26(36)24(18-21)35-15-11-33(3)12-16-35/h5-8,17-18,36H,4,9-16,19H2,1-3H3,(H,29,37)
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Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410882
PNG
(CHEMBL206843)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCCC2)c(O)c(c1)N1CCCC1
Show InChI InChI=1S/C26H31N5O3/c1-2-34-26-23(28-20-9-3-4-10-21(20)29-26)25(33)27-19-15-18(17-30-11-5-6-12-30)24(32)22(16-19)31-13-7-8-14-31/h3-4,9-10,15-16,32H,2,5-8,11-14,17H2,1H3,(H,27,33)
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Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410883
PNG
(CHEMBL379648)
Show SMILES CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)ccc2O)CC1
Show InChI InChI=1S/C23H27N5O3/c1-3-27-10-12-28(13-11-27)15-16-14-17(8-9-20(16)29)24-22(30)21-23(31-2)26-19-7-5-4-6-18(19)25-21/h4-9,14,29H,3,10-13,15H2,1-2H3,(H,24,30)
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n/an/an/a 1.26E+4n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410884
PNG
(CHEMBL208521)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
Show InChI InChI=1S/C23H27N5O3/c1-3-31-23-21(25-18-6-4-5-7-19(18)26-23)22(30)24-17-8-9-20(29)16(14-17)15-28-12-10-27(2)11-13-28/h4-9,14,29H,3,10-13,15H2,1-2H3,(H,24,30)
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n/an/an/a 2.51E+4n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410885
PNG
(CHEMBL206842)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCCCC2)c1
Show InChI InChI=1S/C22H24N4O3/c1-29-22-20(24-17-7-3-4-8-18(17)25-22)21(28)23-16-9-10-19(27)15(13-16)14-26-11-5-2-6-12-26/h3-4,7-10,13,27H,2,5-6,11-12,14H2,1H3,(H,23,28)
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n/an/an/a 3.16E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410886
PNG
(CHEMBL207265)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCNCC2)c1
Show InChI InChI=1S/C21H23N5O3/c1-29-21-19(24-16-4-2-3-5-17(16)25-21)20(28)23-15-6-7-18(27)14(12-15)13-26-10-8-22-9-11-26/h2-7,12,22,27H,8-11,13H2,1H3,(H,23,28)
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n/an/an/a 3.16E+4n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410887
PNG
(CHEMBL206256)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCOCC2)c1
Show InChI InChI=1S/C21H22N4O4/c1-28-21-19(23-16-4-2-3-5-17(16)24-21)20(27)22-15-6-7-18(26)14(12-15)13-25-8-10-29-11-9-25/h2-7,12,26H,8-11,13H2,1H3,(H,22,27)
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n/an/an/a 1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410888
PNG
(CHEMBL206416)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCCC2)c1
Show InChI InChI=1S/C21H22N4O3/c1-28-21-19(23-16-6-2-3-7-17(16)24-21)20(27)22-15-8-9-18(26)14(12-15)13-25-10-4-5-11-25/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3,(H,22,27)
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n/an/an/a 1.26E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410889
PNG
(CHEMBL208938)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(CC)CC2)c1
Show InChI InChI=1S/C24H29N5O3/c1-3-28-11-13-29(14-12-28)16-17-15-18(9-10-21(17)30)25-23(31)22-24(32-4-2)27-20-8-6-5-7-19(20)26-22/h5-10,15,30H,3-4,11-14,16H2,1-2H3,(H,25,31)
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n/an/an/a 1.26E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410890
PNG
(CHEMBL206730)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCNCC2)c(O)c(c1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O3/c1-2-36-26-23(30-20-5-3-4-6-21(20)31-26)25(35)29-19-15-18(17-32-11-7-27-8-12-32)24(34)22(16-19)33-13-9-28-10-14-33/h3-6,15-16,27-28,34H,2,7-14,17H2,1H3,(H,29,35)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410891
PNG
(CHEMBL207135)
Show SMILES CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)cc(N3CCN(CC)CC3)c2O)CC1
Show InChI InChI=1S/C29H39N7O3/c1-4-33-10-12-35(13-11-33)20-21-18-22(19-25(27(21)37)36-16-14-34(5-2)15-17-36)30-28(38)26-29(39-3)32-24-9-7-6-8-23(24)31-26/h6-9,18-19,37H,4-5,10-17,20H2,1-3H3,(H,30,38)
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n/an/an/a 7.94E+4n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410892
PNG
(CHEMBL205540)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCNCC2)c1
Show InChI InChI=1S/C22H25N5O3/c1-2-30-22-20(25-17-5-3-4-6-18(17)26-22)21(29)24-16-7-8-19(28)15(13-16)14-27-11-9-23-10-12-27/h3-8,13,23,28H,2,9-12,14H2,1H3,(H,24,29)
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n/an/an/a 3.98E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410893
PNG
(CHEMBL206999)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(C)CC2)c(O)c(c1)N1CCN(C)CC1
Show InChI InChI=1S/C27H35N7O3/c1-31-8-12-33(13-9-31)18-19-16-20(17-23(25(19)35)34-14-10-32(2)11-15-34)28-26(36)24-27(37-3)30-22-7-5-4-6-21(22)29-24/h4-7,16-17,35H,8-15,18H2,1-3H3,(H,28,36)
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n/an/an/a 1.58E+4n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410872
PNG
(CHEMBL207952)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCCCC2)c1
Show InChI InChI=1S/C23H26N4O3/c1-2-30-23-21(25-18-8-4-5-9-19(18)26-23)22(29)24-17-10-11-20(28)16(14-17)15-27-12-6-3-7-13-27/h4-5,8-11,14,28H,2-3,6-7,12-13,15H2,1H3,(H,24,29)
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n/an/an/a 7.94E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410873
PNG
(CHEMBL383292)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCCC2)c(O)c(c1)N1CCCC1
Show InChI InChI=1S/C25H29N5O3/c1-33-25-22(27-19-8-2-3-9-20(19)28-25)24(32)26-18-14-17(16-29-10-4-5-11-29)23(31)21(15-18)30-12-6-7-13-30/h2-3,8-9,14-15,31H,4-7,10-13,16H2,1H3,(H,26,32)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410874
PNG
(CHEMBL207964)
Show SMILES COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCNCC2)c(O)c(c1)N1CCNCC1
Show InChI InChI=1S/C25H31N7O3/c1-35-25-22(29-19-4-2-3-5-20(19)30-25)24(34)28-18-14-17(16-31-10-6-26-7-11-31)23(33)21(15-18)32-12-8-27-9-13-32/h2-5,14-15,26-27,33H,6-13,16H2,1H3,(H,28,34)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410875
PNG
(CHEMBL376943)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCCC2)c1
Show InChI InChI=1S/C22H24N4O3/c1-2-29-22-20(24-17-7-3-4-8-18(17)25-22)21(28)23-16-9-10-19(27)15(13-16)14-26-11-5-6-12-26/h3-4,7-10,13,27H,2,5-6,11-12,14H2,1H3,(H,23,28)
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n/an/an/a 3.16E+5n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410876
PNG
(CHEMBL207459)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(CC)CC2)c(O)c(c1)N1CCN(CC)CC1
Show InChI InChI=1S/C30H41N7O3/c1-4-34-11-13-36(14-12-34)21-22-19-23(20-26(28(22)38)37-17-15-35(5-2)16-18-37)31-29(39)27-30(40-6-3)33-25-10-8-7-9-24(25)32-27/h7-10,19-20,38H,4-6,11-18,21H2,1-3H3,(H,31,39)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50410877
PNG
(CHEMBL209142)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCOCC2)c(O)c(c1)N1CCOCC1
Show InChI InChI=1S/C26H31N5O5/c1-2-36-26-23(28-20-5-3-4-6-21(20)29-26)25(33)27-19-15-18(17-30-7-11-34-12-8-30)24(32)22(16-19)31-9-13-35-14-10-31/h3-6,15-16,32H,2,7-14,17H2,1H3,(H,27,33)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Periyar College of Pharmaceutical Sciences for Girls

Curated by ChEMBL


Assay Description
Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum


Bioorg Med Chem Lett 16: 2769-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.006
BindingDB Entry DOI: 10.7270/Q2MW2JCG
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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n/an/an/a 126n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
HTR3A


(GUINEA PIG)
BDBM50417859
PNG
(CHEMBL1668029)
Show SMILES CCOc1nc2ccccc2nc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C16H14N4O2/c1-2-22-16-14(15(21)18-11-6-5-9-17-10-11)19-12-7-3-4-8-13(12)20-16/h3-10H,2H2,1H3,(H,18,21)
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n/an/an/a 1.58E+4n/an/an/an/an/a



Birla Institute of Technology& Science

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT3 receptor in guinea pig ileum muscle


Bioorg Med Chem Lett 21: 1253-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.064
BindingDB Entry DOI: 10.7270/Q28W3FJR
More data for this
Ligand-Target Pair
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