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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50018714   
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))
BDBM50198419
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)=CC2 |c:31|
Show InChI InChI=1S/C23H29F4N3O/c1-22(2)15-4-3-14(20(22)11-15)13-30-7-5-18(6-8-30)28-21(31)29-19-10-16(23(25,26)27)9-17(24)12-19/h3,9-10,12,15,18,20H,4-8,11,13H2,1-2H3,(H2,28,29,31)/t15-,20-/m0/s1
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16n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198395
PNG
(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-...)
Show InChI InChI=1S/C24H31F4N3O.HI/c1-23(2)16-5-4-15(21(23)12-16)14-31(3)8-6-19(7-9-31)29-22(32)30-20-11-17(24(26,27)28)10-18(25)13-20;/h4,10-11,13,16,19,21H,5-9,12,14H2,1-3H3,(H-,29,30,32);1H/t16-,19?,21-,31?;/m0./s1
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28n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198405
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)s1 |t:22|
Show InChI InChI=1S/C27H35N3O2S/c1-27(2)20-8-7-19(23(27)16-20)17-30-13-11-21(12-14-30)28-26(31)29-25-10-9-24(33-25)18-5-4-6-22(15-18)32-3/h4-7,9-10,15,20-21,23H,8,11-14,16-17H2,1-3H3,(H2,28,29,31)/t20-,23-/m0/s1
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29n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198390
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cccc(OC(F)(F)F)c1)=CC2 |c:31|
Show InChI InChI=1S/C23H30F3N3O2/c1-22(2)16-7-6-15(20(22)12-16)14-29-10-8-17(9-11-29)27-21(30)28-18-4-3-5-19(13-18)31-23(24,25)26/h3-6,13,16-17,20H,7-12,14H2,1-2H3,(H2,27,28,30)/t16-,20-/m0/s1
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31n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198415
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(cycloocte...)
Show SMILES FC(F)(F)c1cc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)cc(c1)C(F)(F)F |t:16|
Show InChI InChI=1S/C23H29F6N3O/c24-22(25,26)17-12-18(23(27,28)29)14-20(13-17)31-21(33)30-19-8-10-32(11-9-19)15-16-6-4-2-1-3-5-7-16/h6,12-14,19H,1-5,7-11,15H2,(H2,30,31,33)/b16-6+
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36n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198389
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccc(s1)-c1ccc(cc1)C(F)(F)F)=CC2 |c:36|
Show InChI InChI=1S/C27H32F3N3OS/c1-26(2)20-8-5-18(22(26)15-20)16-33-13-11-21(12-14-33)31-25(34)32-24-10-9-23(35-24)17-3-6-19(7-4-17)27(28,29)30/h3-7,9-10,20-22H,8,11-16H2,1-2H3,(H2,31,32,34)/t20-,22-/m0/s1
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39n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198418
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(3,5-di...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:16|
Show InChI InChI=1S/C21H29Cl2N3O/c22-17-12-18(23)14-20(13-17)25-21(27)24-19-8-10-26(11-9-19)15-16-6-4-2-1-3-5-7-16/h6,12-14,19H,1-5,7-11,15H2,(H2,24,25,27)/b16-6+
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41n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198408
PNG
(1-(5-(2-chlorophenyl)thiophen-2-yl)-3-(1-(((1R,5S)...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccc(s1)-c1ccccc1Cl)=CC2 |c:33|
Show InChI InChI=1S/C26H32ClN3OS/c1-26(2)18-8-7-17(21(26)15-18)16-30-13-11-19(12-14-30)28-25(31)29-24-10-9-23(32-24)20-5-3-4-6-22(20)27/h3-7,9-10,18-19,21H,8,11-16H2,1-2H3,(H2,28,29,31)/t18-,21-/m0/s1
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46n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198391
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(3-fluo...)
Show SMILES Fc1cc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)cc(c1)C(F)(F)F |t:13|
Show InChI InChI=1S/C22H29F4N3O/c23-18-12-17(22(24,25)26)13-20(14-18)28-21(30)27-19-8-10-29(11-9-19)15-16-6-4-2-1-3-5-7-16/h6,12-14,19H,1-5,7-11,15H2,(H2,27,28,30)/b16-6+
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47n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198410
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cncc(c1)-c1cccs1)=CC2 |c:32|
Show InChI InChI=1S/C25H32N4OS/c1-25(2)19-6-5-17(22(25)13-19)16-29-9-7-20(8-10-29)27-24(30)28-21-12-18(14-26-15-21)23-4-3-11-31-23/h3-5,11-12,14-15,19-20,22H,6-10,13,16H2,1-2H3,(H2,27,28,30)/t19-,22-/m0/s1
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70n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198392
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1
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73n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198414
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccc(F)c(c1)C(F)(F)F)=CC2 |c:31|
Show InChI InChI=1S/C23H29F4N3O/c1-22(2)15-4-3-14(18(22)11-15)13-30-9-7-16(8-10-30)28-21(31)29-17-5-6-20(24)19(12-17)23(25,26)27/h3,5-6,12,15-16,18H,4,7-11,13H2,1-2H3,(H2,28,29,31)/t15-,18-/m0/s1
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81n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198386
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(OC3CCOC3)c1)=CC2 |w:25.26,c:34|
Show InChI InChI=1S/C26H36FN3O3/c1-26(2)18-4-3-17(24(26)11-18)15-30-8-5-20(6-9-30)28-25(31)29-21-12-19(27)13-23(14-21)33-22-7-10-32-16-22/h3,12-14,18,20,22,24H,4-11,15-16H2,1-2H3,(H2,28,29,31)/t18-,22?,24-/m0/s1
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83n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198404
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(3-(tri...)
Show SMILES FC(F)(F)c1cccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:18|
Show InChI InChI=1S/C22H30F3N3O/c23-22(24,25)18-9-6-10-20(15-18)27-21(29)26-19-11-13-28(14-12-19)16-17-7-4-2-1-3-5-8-17/h6-7,9-10,15,19H,1-5,8,11-14,16H2,(H2,26,27,29)/b17-7+
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88n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198412
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(3-(tri...)
Show SMILES FC(F)(F)Oc1cccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:19|
Show InChI InChI=1S/C22H30F3N3O2/c23-22(24,25)30-20-10-6-9-19(15-20)27-21(29)26-18-11-13-28(14-12-18)16-17-7-4-2-1-3-5-8-17/h6-7,9-10,15,18H,1-5,8,11-14,16H2,(H2,26,27,29)/b17-7+
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104n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198406
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cncc(c1)-c1ccsc1)=CC2 |c:32|
Show InChI InChI=1S/C25H32N4OS/c1-25(2)20-4-3-17(23(25)12-20)15-29-8-5-21(6-9-29)27-24(30)28-22-11-19(13-26-14-22)18-7-10-31-16-18/h3,7,10-11,13-14,16,20-21,23H,4-6,8-9,12,15H2,1-2H3,(H2,27,28,30)/t20-,23-/m0/s1
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107n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198407
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(5-phen...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc(s1)-c1ccccc1 |t:8|
Show InChI InChI=1S/C25H33N3OS/c29-25(27-24-14-13-23(30-24)21-11-7-4-8-12-21)26-22-15-17-28(18-16-22)19-20-9-5-2-1-3-6-10-20/h4,7-9,11-14,22H,1-3,5-6,10,15-19H2,(H2,26,27,29)/b20-9+
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108n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
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110n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198400
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cccc(OC3CCOC3)c1)=CC2 |w:24.25,c:33|
Show InChI InChI=1S/C26H37N3O3/c1-26(2)19-7-6-18(24(26)14-19)16-29-11-8-20(9-12-29)27-25(30)28-21-4-3-5-22(15-21)32-23-10-13-31-17-23/h3-6,15,19-20,23-24H,7-14,16-17H2,1-2H3,(H2,27,28,30)/t19-,23?,24-/m0/s1
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141n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198401
PNG
(1-(5-bromopyridin-3-yl)-3-(1-(((1R,5S)-6,6-dimethy...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cncc(Br)c1)=CC2 |c:27|
Show InChI InChI=1S/C21H29BrN4O/c1-21(2)15-4-3-14(19(21)9-15)13-26-7-5-17(6-8-26)24-20(27)25-18-10-16(22)11-23-12-18/h3,10-12,15,17,19H,4-9,13H2,1-2H3,(H2,24,25,27)/t15-,19-/m0/s1
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171n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198388
PNG
(1-(3,5-difluorophenyl)-3-(1-(((1R,5S)-6,6-dimethyl...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(F)c1)=CC2 |c:28|
Show InChI InChI=1S/C22H29F2N3O/c1-22(2)15-4-3-14(20(22)9-15)13-27-7-5-18(6-8-27)25-21(28)26-19-11-16(23)10-17(24)12-19/h3,10-12,15,18,20H,4-9,13H2,1-2H3,(H2,25,26,28)/t15-,20-/m0/s1
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171n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198411
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1)=CC2 |c:31|
Show InChI InChI=1S/C23H30F3N3O2/c1-22(2)16-4-3-15(20(22)13-16)14-29-11-9-18(10-12-29)28-21(30)27-17-5-7-19(8-6-17)31-23(24,25)26/h3,5-8,16,18,20H,4,9-14H2,1-2H3,(H2,27,28,30)/t16-,20-/m0/s1
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175n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198399
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cccc(OC3CCOCC3)c1)=CC2 |c:34|
Show InChI InChI=1S/C27H39N3O3/c1-27(2)20-7-6-19(25(27)16-20)18-30-12-8-21(9-13-30)28-26(31)29-22-4-3-5-24(17-22)33-23-10-14-32-15-11-23/h3-6,17,20-21,23,25H,7-16,18H2,1-2H3,(H2,28,29,31)/t20-,25-/m0/s1
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191n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198417
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccc(s1)-c1ccccc1)=CC2 |c:32|
Show InChI InChI=1S/C26H33N3OS/c1-26(2)20-9-8-19(22(26)16-20)17-29-14-12-21(13-15-29)27-25(30)28-24-11-10-23(31-24)18-6-4-3-5-7-18/h3-8,10-11,20-22H,9,12-17H2,1-2H3,(H2,27,28,30)/t20-,22-/m0/s1
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191n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198398
PNG
(1-(3-chlorophenyl)-3-(1-(cyclooctenylmethyl)piperi...)
Show SMILES Clc1cccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:15|
Show InChI InChI=1S/C21H30ClN3O/c22-18-9-6-10-20(15-18)24-21(26)23-19-11-13-25(14-12-19)16-17-7-4-2-1-3-5-8-17/h6-7,9-10,15,19H,1-5,8,11-14,16H2,(H2,23,24,26)/b17-7+
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201n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198393
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(ccc1F)C(F)(F)F)=CC2 |c:31|
Show InChI InChI=1S/C23H29F4N3O/c1-22(2)15-4-3-14(18(22)11-15)13-30-9-7-17(8-10-30)28-21(31)29-20-12-16(23(25,26)27)5-6-19(20)24/h3,5-6,12,15,17-18H,4,7-11,13H2,1-2H3,(H2,28,29,31)/t15-,18-/m0/s1
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229n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198387
PNG
(1-(3-acetylphenyl)-3-(1-(((1R,5S)-6,6-dimethylbicy...)
Show SMILES CC(=O)c1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1 |t:17|
Show InChI InChI=1S/C24H33N3O2/c1-16(28)17-5-4-6-21(13-17)26-23(29)25-20-9-11-27(12-10-20)15-18-7-8-19-14-22(18)24(19,2)3/h4-7,13,19-20,22H,8-12,14-15H2,1-3H3,(H2,25,26,29)/t19-,22-/m0/s1
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258n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198396
PNG
(1-(1-(2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)...)
Show SMILES CC1(C)C2CC1C(CCN1CCC(CC1)NC(=O)Nc1ccc3ccccc3c1)=CC2 |w:3.3,5.4,c:32|
Show InChI InChI=1S/C27H35N3O/c1-27(2)22-9-7-20(25(27)18-22)11-14-30-15-12-23(13-16-30)28-26(31)29-24-10-8-19-5-3-4-6-21(19)17-24/h3-8,10,17,22-23,25H,9,11-16,18H2,1-2H3,(H2,28,29,31)
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290n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198420
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(4-phen...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 |t:8|
Show InChI InChI=1S/C27H35N3O2/c31-27(28-23-13-15-26(16-14-23)32-25-11-7-4-8-12-25)29-24-17-19-30(20-18-24)21-22-9-5-2-1-3-6-10-22/h4,7-9,11-16,24H,1-3,5-6,10,17-21H2,(H2,28,29,31)/b22-9+
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306n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198409
PNG
(CHEMBL245034 | methyl 3-(3-(1-(((1R,5S)-6,6-dimeth...)
Show SMILES COC(=O)c1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1 |t:18|
Show InChI InChI=1S/C24H33N3O3/c1-24(2)18-8-7-17(21(24)14-18)15-27-11-9-19(10-12-27)25-23(29)26-20-6-4-5-16(13-20)22(28)30-3/h4-7,13,18-19,21H,8-12,14-15H2,1-3H3,(H2,25,26,29)/t18-,21-/m0/s1
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376n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
Reactome pathway
KEGG

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400n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198422
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES COc1cccc(NC(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1 |t:16|
Show InChI InChI=1S/C23H33N3O2/c1-23(2)17-8-7-16(21(23)13-17)15-26-11-9-18(10-12-26)24-22(27)25-19-5-4-6-20(14-19)28-3/h4-7,14,17-18,21H,8-13,15H2,1-3H3,(H2,24,25,27)/t17-,21-/m0/s1
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429n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
PDB

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600n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition at human CYP2D6


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198402
PNG
(1-(3-acetylphenyl)-3-(1-(cyclooctenylmethyl)piperi...)
Show SMILES CC(=O)c1cccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:17|
Show InChI InChI=1S/C23H33N3O2/c1-18(27)20-10-7-11-22(16-20)25-23(28)24-21-12-14-26(15-13-21)17-19-8-5-3-2-4-6-9-19/h7-8,10-11,16,21H,2-6,9,12-15,17H2,1H3,(H2,24,25,28)/b19-8+
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637n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198403
PNG
(CHEMBL242267 | methyl 3-(3-(1-(cyclooctenylmethyl)...)
Show SMILES COC(=O)c1cccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)c1 |t:18|
Show InChI InChI=1S/C23H33N3O3/c1-29-22(27)19-10-7-11-21(16-19)25-23(28)24-20-12-14-26(15-13-20)17-18-8-5-3-2-4-6-9-18/h7-8,10-11,16,20H,2-6,9,12-15,17H2,1H3,(H2,24,25,28)/b18-8+
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660n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198421
PNG
(1-(4-tert-butylphenyl)-3-(1-(cyclooctenylmethyl)pi...)
Show SMILES CC(C)(C)c1ccc(NC(=O)NC2CCN(C\C3=C\CCCCCC3)CC2)cc1 |t:17|
Show InChI InChI=1S/C25H39N3O/c1-25(2,3)21-11-13-22(14-12-21)26-24(29)27-23-15-17-28(18-16-23)19-20-9-7-5-4-6-8-10-20/h9,11-14,23H,4-8,10,15-19H2,1-3H3,(H2,26,27,29)/b20-9+
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1.04E+3n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198416
PNG
(1-(naphthalen-2-yl)-3-(1-phenethylpiperidin-4-yl)u...)
Show SMILES O=C(NC1CCN(CCc2ccccc2)CC1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H27N3O/c28-24(26-23-11-10-20-8-4-5-9-21(20)18-23)25-22-13-16-27(17-14-22)15-12-19-6-2-1-3-7-19/h1-11,18,22H,12-17H2,(H2,25,26,28)
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1.30E+3n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198385
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1ccccc1)=CC2 |c:26|
Show InChI InChI=1S/C22H31N3O/c1-22(2)17-9-8-16(20(22)14-17)15-25-12-10-19(11-13-25)24-21(26)23-18-6-4-3-5-7-18/h3-8,17,19-20H,9-15H2,1-2H3,(H2,23,24,26)/t17-,20-/m0/s1
UniProtKB/SwissProt

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PubMed
2.00E+3n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198413
PNG
(1-(naphthalen-2-yl)-3-(1-(3-phenylpropyl)piperidin...)
Show SMILES O=C(NC1CCN(CCCc2ccccc2)CC1)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C25H29N3O/c29-25(27-24-13-12-21-10-4-5-11-22(21)19-24)26-23-14-17-28(18-15-23)16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,19,23H,6,9,14-18H2,(H2,26,27,29)
UniProtKB/SwissProt

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2.20E+3n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198397
PNG
(1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(3,5-di...)
Show SMILES Clc1cncc(Cl)c1NC(=O)NC1CCN(C\C2=C\CCCCCC2)CC1 |t:18|
Show InChI InChI=1S/C20H28Cl2N4O/c21-17-12-23-13-18(22)19(17)25-20(27)24-16-8-10-26(11-9-16)14-15-6-4-2-1-3-5-7-15/h6,12-13,16H,1-5,7-11,14H2,(H2,23,24,25,27)/b15-6+
UniProtKB/SwissProt

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3.40E+3n/an/an/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 697-701 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.088
BindingDB Entry DOI: 10.7270/Q2833RPB
More data for this
Ligand-Target Pair