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Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'carroll' and Initial = 'cd'   
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
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301329
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES C[C@H]1CC(CCN1Cc1ccc(Cl)cc1)N1CCN(CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-14-25(8-9-39(20)19-21-2-5-24(31)6-3-21)37-10-12-38(13-11-37)29-28(34)16-23(18-35-29)30(40)36-17-22-4-7-26(32)27(33)15-22/h2-7,15-16,18,20,25H,8-14,17,19H2,1H3,(H,36,40)/t20-,25?/m0/s1
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301330
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES CNC(=O)c1cnc(N2CCN(CC2)C2CCN(Cc3ccc(Cl)cc3)[C@@H](C)C2)c(Cl)c1 |r|
Show InChI InChI=1S/C24H31Cl2N5O/c1-17-13-21(7-8-31(17)16-18-3-5-20(25)6-4-18)29-9-11-30(12-10-29)23-22(26)14-19(15-28-23)24(32)27-2/h3-6,14-15,17,21H,7-13,16H2,1-2H3,(H,27,32)/t17-,21?/m0/s1
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32n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301351
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C29H31Cl4N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-27(33)16-22(18-34-28)29(39)35-17-21-3-6-25(31)26(32)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
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35n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071558
PNG
(3-Hydroxy-6-methyl-4-[(2S,3S)-3-methyl-2-(2-naphth...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25?,26?,29-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against plasmepsin-2 from Plasmodium falciparum


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071554
PNG
(3-Hydroxy-4-[(2S,3S)-3-methyl-2-(2-naphthalen-2-yl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301340
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCOc2ccccc2)cc1
Show InChI InChI=1S/C30H35Cl2N5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
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70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301341
PNG
(6-(4-(1-(4-bromobenzyl)piperidin-4-yl)piperazin-1-...)
Show SMILES Clc1cc(cnc1N1CCN(CC1)C1CCN(Cc2ccc(Br)cc2)CC1)C(=O)NCCOc1ccccc1
Show InChI InChI=1S/C30H35BrClN5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
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85n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301328
PNG
((R)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-y...)
Show SMILES C[C@@H]1CN(CCN1C1CCN(Cc2ccc(Cl)cc2)CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(31)6-3-21)29-28(34)15-23(17-35-29)30(40)36-16-22-4-7-26(32)27(33)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m1/s1
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86n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071554
PNG
(3-Hydroxy-4-[(2S,3S)-3-methyl-2-(2-naphthalen-2-yl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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90n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301326
PNG
(5-chloro-6-(4-(1-(4-cyanobenzyl)piperidin-4-yl)pip...)
Show SMILES Fc1ccc(CNC(=O)c2cnc(N3CCN(CC3)C3CCN(Cc4ccc(cc4)C#N)CC3)c(Cl)c2)cc1
Show InChI InChI=1S/C30H32ClFN6O/c31-28-17-25(30(39)35-19-23-5-7-26(32)8-6-23)20-34-29(28)38-15-13-37(14-16-38)27-9-11-36(12-10-27)21-24-3-1-22(18-33)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,35,39)
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90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301335
PNG
(5-chloro-6-(4-(1-(4-cyanobenzyl)piperidin-4-yl)pip...)
Show SMILES Clc1cc(cnc1N1CCN(CC1)C1CCN(Cc2ccc(cc2)C#N)CC1)C(=O)NCCOc1ccccc1
Show InChI InChI=1S/C31H35ClN6O2/c32-29-20-26(31(39)34-12-19-40-28-4-2-1-3-5-28)22-35-30(29)38-17-15-37(16-18-38)27-10-13-36(14-11-27)23-25-8-6-24(21-33)7-9-25/h1-9,20,22,27H,10-19,23H2,(H,34,39)
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110n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071561
PNG
(3-Hydroxy-4-{(2S,3S)-3-methyl-2-[2-(naphthalen-2-y...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O5/c1-4-6-18-34-30(38)21-29(37)28(19-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)22-41-27-17-16-25-14-10-11-15-26(25)20-27/h7-17,20,23,28-29,32,37H,4-6,18-19,21-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071546
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C32H41N3O5/c1-4-5-17-33-29(37)20-28(36)27(18-22(2)3)34-32(39)31(24-12-7-6-8-13-24)35-30(38)21-40-26-16-15-23-11-9-10-14-25(23)19-26/h6-16,19,22,27-28,31,36H,4-5,17-18,20-21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t27?,28?,31-/m0/s1
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110n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301344
PNG
(5-chloro-6-(4-(1-(4-methoxybenzyl)piperidin-4-yl)p...)
Show SMILES COc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCOc2ccccc2)cc1
Show InChI InChI=1S/C31H38ClN5O3/c1-39-27-9-7-24(8-10-27)23-35-14-11-26(12-15-35)36-16-18-37(19-17-36)30-29(32)21-25(22-34-30)31(38)33-13-20-40-28-5-3-2-4-6-28/h2-10,21-22,26H,11-20,23H2,1H3,(H,33,38)
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120n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301348
PNG
(CHEMBL577409 | N-benzyl-5-chloro-6-(4-(1-(4-chloro...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C29H33Cl2N5O/c30-25-8-6-23(7-9-25)21-34-12-10-26(11-13-34)35-14-16-36(17-15-35)28-27(31)18-24(20-32-28)29(37)33-19-22-4-2-1-3-5-22/h1-9,18,20,26H,10-17,19,21H2,(H,33,37)
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140n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301342
PNG
(5-chloro-6-(4-(1-(4-fluorobenzyl)piperidin-4-yl)pi...)
Show SMILES Fc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCOc2ccccc2)cc1
Show InChI InChI=1S/C30H35ClFN5O2/c31-28-20-24(30(38)33-12-19-39-27-4-2-1-3-5-27)21-34-29(28)37-17-15-36(16-18-37)26-10-13-35(14-11-26)22-23-6-8-25(32)9-7-23/h1-9,20-21,26H,10-19,22H2,(H,33,38)
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160n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071555
PNG
(3-Hydroxy-4-{(2S,3S)-1-hydroxy-3-methyl-2-[2-(naph...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H47N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29-30,32,34,37H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,33,36)/t21-,25?,26?,29-,30?/m0/s1
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180n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071562
PNG
(3-Hydroxy-4-{(S)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m0/s1
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200n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071559
PNG
((S)-2-[2-(Naphthalen-2-yloxy)-acetylamino]-pentane...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H40N4O6/c1-2-3-17-34-30(39)20-28(37)27(18-22-9-5-4-6-10-22)36-32(41)26(15-16-29(33)38)35-31(40)21-42-25-14-13-23-11-7-8-12-24(23)19-25/h4-14,19,26-28,37H,2-3,15-18,20-21H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,41)/t26-,27?,28?/m0/s1
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200n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071550
PNG
(CHEMBL74562 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
Show InChI InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
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220n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071556
PNG
(CHEMBL74943 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1
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220n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301339
PNG
(5-chloro-6-(4-(1-(4-cyanobenzoyl)piperidin-4-yl)pi...)
Show SMILES Clc1cc(cnc1N1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)C#N)C(=O)NCCOc1ccccc1
Show InChI InChI=1S/C31H33ClN6O3/c32-28-20-25(30(39)34-12-19-41-27-4-2-1-3-5-27)22-35-29(28)37-17-15-36(16-18-37)26-10-13-38(14-11-26)31(40)24-8-6-23(21-33)7-9-24/h1-9,20,22,26H,10-19H2,(H,34,39)
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320n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071558
PNG
(3-Hydroxy-6-methyl-4-[(2S,3S)-3-methyl-2-(2-naphth...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25?,26?,29-/m0/s1
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320n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301325
PNG
(3-chloro-4-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ccc(cc2Cl)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C30H32Cl4N4O/c31-24-5-1-21(2-6-24)20-36-11-9-25(10-12-36)37-13-15-38(16-14-37)29-8-4-23(18-28(29)34)30(39)35-19-22-3-7-26(32)27(33)17-22/h1-8,17-18,25H,9-16,19-20H2,(H,35,39)
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330n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301347
PNG
(CHEMBL579195 | N-butyl-5-chloro-6-(4-(1-(4-chlorob...)
Show SMILES CCCCNC(=O)c1cnc(N2CCN(CC2)C2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1
Show InChI InChI=1S/C26H35Cl2N5O/c1-2-3-10-29-26(34)21-17-24(28)25(30-18-21)33-15-13-32(14-16-33)23-8-11-31(12-9-23)19-20-4-6-22(27)7-5-20/h4-7,17-18,23H,2-3,8-16,19H2,1H3,(H,29,34)
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370n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071552
PNG
(1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC
Show InChI InChI=1S/C35H51N5O5/c1-4-6-19-37-30(42)23-29(41)28(22-26-13-9-7-10-14-26)38-33(44)32(25(3)5-2)39-31(43)24-40-20-17-35(18-21-40,34(36)45)27-15-11-8-12-16-27/h7-16,25,28-29,32,41H,4-6,17-24H2,1-3H3,(H2,36,45)(H,37,42)(H,38,44)(H,39,43)/t25-,28?,29?,32-/m0/s1
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410n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301350
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES COc1cccc(CNC(=O)c2cnc(N3CCN(CC3)C3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)c2)c1
Show InChI InChI=1S/C30H35Cl2N5O2/c1-39-27-4-2-3-23(17-27)19-34-30(38)24-18-28(32)29(33-20-24)37-15-13-36(14-16-37)26-9-11-35(12-10-26)21-22-5-7-25(31)8-6-22/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38)
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410n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50146770
PNG
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)
Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39)
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440n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301349
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C30H35Cl2N5O/c31-26-8-6-24(7-9-26)22-35-14-11-27(12-15-35)36-16-18-37(19-17-36)29-28(32)20-25(21-34-29)30(38)33-13-10-23-4-2-1-3-5-23/h1-9,20-21,27H,10-19,22H2,(H,33,38)
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470n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50072543
PNG
((3S,4S)-4-(2-{1-[4-Amino-3-(4-chloro-phenyl)-butyr...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CN(Cc2ccc(cc2)-c2ccccc2)CCN1C(=O)CC(CN)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H54ClN5O4/c1-2-3-22-47-42(52)28-41(51)40(25-32-10-6-4-7-11-32)48-43(53)27-39-31-49(30-33-14-16-35(17-15-33)34-12-8-5-9-13-34)23-24-50(39)44(54)26-37(29-46)36-18-20-38(45)21-19-36/h4-21,37,39-41,51H,2-3,22-31,46H2,1H3,(H,47,52)(H,48,53)/t37?,39?,40-,41-/m0/s1
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490n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against plasmepsin II


Bioorg Med Chem Lett 8: 3203-6 (1999)


BindingDB Entry DOI: 10.7270/Q2D21WSG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
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500n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301343
PNG
(5-chloro-N-(2-phenoxyethyl)-6-(4-(1-(4-(trifluorom...)
Show SMILES FC(F)(F)c1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCOc2ccccc2)cc1
Show InChI InChI=1S/C31H35ClF3N5O2/c32-28-20-24(30(41)36-12-19-42-27-4-2-1-3-5-27)21-37-29(28)40-17-15-39(16-18-40)26-10-13-38(14-11-26)22-23-6-8-25(9-7-23)31(33,34)35/h1-9,20-21,26H,10-19,22H2,(H,36,41)
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510n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071562
PNG
(3-Hydroxy-4-{(S)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m0/s1
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560n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071555
PNG
(3-Hydroxy-4-{(2S,3S)-1-hydroxy-3-methyl-2-[2-(naph...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H47N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29-30,32,34,37H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,33,36)/t21-,25?,26?,29-,30?/m0/s1
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560n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301346
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES CNC(=O)c1cnc(N2CCN(CC2)C2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1
Show InChI InChI=1S/C23H29Cl2N5O/c1-26-23(31)18-14-21(25)22(27-15-18)30-12-10-29(11-13-30)20-6-8-28(9-7-20)16-17-2-4-19(24)5-3-17/h2-5,14-15,20H,6-13,16H2,1H3,(H,26,31)
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560n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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590n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071553
PNG
(1-({(1S,2S)-1-[1-Benzyl-2-hydroxy-3-(3-phenyl-prop...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C40H53N5O5/c1-3-29(2)37(44-36(48)28-45-24-21-40(22-25-45,39(41)50)32-19-11-6-12-20-32)38(49)43-33(26-31-16-9-5-10-17-31)34(46)27-35(47)42-23-13-18-30-14-7-4-8-15-30/h4-12,14-17,19-20,29,33-34,37,46H,3,13,18,21-28H2,1-2H3,(H2,41,50)(H,42,47)(H,43,49)(H,44,48)/t29-,33?,34?,37-/m0/s1
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600n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071547
PNG
(3-Hydroxy-4-{(R)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m1/s1
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700n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301354
PNG
(1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(CNCc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
Show InChI InChI=1S/C29H33Cl4N5/c30-24-4-1-21(2-5-24)20-36-9-7-25(8-10-36)37-11-13-38(14-12-37)29-28(33)16-23(19-35-29)18-34-17-22-3-6-26(31)27(32)15-22/h1-6,15-16,19,25,34H,7-14,17-18,20H2
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870n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071557
PNG
(3-Hydroxy-6-methyl-4-{(S)-4-methyl-2-[2-(naphthale...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C30H45N3O5/c1-6-7-14-31-28(35)18-27(34)25(15-20(2)3)33-30(37)26(16-21(4)5)32-29(36)19-38-24-13-12-22-10-8-9-11-23(22)17-24/h8-13,17,20-21,25-27,34H,6-7,14-16,18-19H2,1-5H3,(H,31,35)(H,32,36)(H,33,37)/t25?,26-,27?/m0/s1
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920n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50072545
PNG
(6-{3-((1S,2S)-1-Benzyl-3-butylcarbamoyl-2-hydroxy-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1)C(=O)CCCCC(=O)OCC
Show InChI InChI=1S/C40H58N4O10/c1-6-8-20-41-35(46)26-32(45)30(23-28-14-10-9-11-15-28)42-40(50)31-27-43(36(47)16-12-13-17-38(49)54-7-2)21-22-44(31)37(48)19-18-29-24-33(51-3)39(53-5)34(25-29)52-4/h9-11,14-15,24-25,30-32,45H,6-8,12-13,16-23,26-27H2,1-5H3,(H,41,46)(H,42,50)/t30-,31?,32-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 3203-6 (1999)


BindingDB Entry DOI: 10.7270/Q2D21WSG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50146770
PNG
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)
Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39)
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1.30E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071560
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C33H43N3O5/c1-4-5-17-34-31(38)21-30(37)28(18-23(2)3)36-33(40)29(19-24-11-7-6-8-12-24)35-32(39)22-41-27-16-15-25-13-9-10-14-26(25)20-27/h6-16,20,23,28-30,37H,4-5,17-19,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t28?,29-,30?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50072542
PNG
(4-(2-Phenethyloxy-ethyl)-1-[3-(3,4,5-trimethoxy-ph...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(CCOCCc2ccccc2)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C42H58N4O8/c1-5-6-20-43-39(48)29-36(47)34(26-32-15-11-8-12-16-32)44-42(50)35-30-45(23-25-54-24-19-31-13-9-7-10-14-31)21-22-46(35)40(49)18-17-33-27-37(51-2)41(53-4)38(28-33)52-3/h7-16,27-28,34-36,47H,5-6,17-26,29-30H2,1-4H3,(H,43,48)(H,44,50)/t34-,35?,36-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 3203-6 (1999)


BindingDB Entry DOI: 10.7270/Q2D21WSG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301336
PNG
(6-(4-(1-benzylpiperidin-4-yl)piperazin-1-yl)-5-chl...)
Show SMILES Clc1cc(cnc1N1CCN(CC1)C1CCN(Cc2ccccc2)CC1)C(=O)NCCOc1ccccc1
Show InChI InChI=1S/C30H36ClN5O2/c31-28-21-25(30(37)32-13-20-38-27-9-5-2-6-10-27)22-33-29(28)36-18-16-35(17-19-36)26-11-14-34(15-12-26)23-24-7-3-1-4-8-24/h1-10,21-22,26H,11-20,23H2,(H,32,37)
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1.90E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301352
PNG
(CHEMBL584079 | N-(5-chloro-6-(4-(1-(4-chlorobenzyl...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
Show InChI InChI=1S/C29H31Cl4N5O/c30-22-4-1-20(2-5-22)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)29-27(33)17-23(18-34-29)35-28(39)16-21-3-6-25(31)26(32)15-21/h1-6,15,17-18,24H,7-14,16,19H2,(H,35,39)
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1.90E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301334
PNG
(5-chloro-6-(4-(3-((4-chlorophenyl)(methyl)amino)pr...)
Show SMILES CN(CCCN1CCN(CC1)c1ncc(cc1Cl)C(=O)NCCOc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H33Cl2N5O2/c1-33(24-10-8-23(29)9-11-24)13-5-14-34-15-17-35(18-16-34)27-26(30)20-22(21-32-27)28(36)31-12-19-37-25-6-3-2-4-7-25/h2-4,6-11,20-21H,5,12-19H2,1H3,(H,31,36)
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2.00E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071550
PNG
(CHEMBL74562 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
Show InChI InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
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