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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50038133   
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))
BDBM50372007
PNG
(CHEMBL257017)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3cc(ccc3n1)C(F)(F)F)C2 |w:4.40,8.9,t:10,TLB:1:3:10.35.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O/c1-17(36)35-24-3-2-4-25(35)12-18(11-24)16-34-22-7-8-23(34)15-21(14-22)32-27-10-5-19-13-20(28(29,30)31)6-9-26(19)33-27/h5-6,9-11,13,21-25H,2-4,7-8,12,14-16H2,1H3,(H,32,33)/t21-,22-,23+,24?,25?
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3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372000
PNG
(CHEMBL256851)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3ccc(cc3n1)C(F)(F)F)C2 |w:4.40,8.9,t:10,TLB:1:3:10.35.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O/c1-17(36)35-24-3-2-4-25(35)12-18(11-24)16-34-22-8-9-23(34)15-21(14-22)32-27-10-6-19-5-7-20(28(29,30)31)13-26(19)33-27/h5-7,10-11,13,21-25H,2-4,8-9,12,14-16H2,1H3,(H,32,33)/t21-,22-,23+,24?,25?
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4n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372006
PNG
(CHEMBL256850)
Show SMILES CC(C)Oc1ccc2ccc(N[C@H]3C[C@@H]4CC[C@H](C3)N4CC3=CC4CCCC(C3)N4C(C)=O)nc2c1 |w:27.29,23.24,t:23,TLB:30:29:21.28.22:24.26.25,THB:20:19:13.12.18:15.16|
Show InChI InChI=1S/C30H40N4O2/c1-19(2)36-28-11-7-22-8-12-30(32-29(22)17-28)31-23-15-24-9-10-25(16-23)33(24)18-21-13-26-5-4-6-27(14-21)34(26)20(3)35/h7-8,11-13,17,19,23-27H,4-6,9-10,14-16,18H2,1-3H3,(H,31,32)/t23-,24-,25+,26?,27?
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5n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372008
PNG
(CHEMBL444542)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1[C@H]3CC[C@@H]1C[C@H](C3)Nc1ccc3cc(OC(F)(F)F)ccc3n1)C2 |w:4.41,8.9,t:10,TLB:1:3:10.36.9:7.5.6,THB:11:12:19.18.17:14.15|
Show InChI InChI=1S/C28H33F3N4O2/c1-17(36)35-23-3-2-4-24(35)12-18(11-23)16-34-21-6-7-22(34)15-20(14-21)32-27-10-5-19-13-25(37-28(29,30)31)8-9-26(19)33-27/h5,8-11,13,20-24H,2-4,6-7,12,14-16H2,1H3,(H,32,33)/t20-,21-,22+,23?,24?
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372005
PNG
(CHEMBL429598)
Show SMILES CC(C)Oc1cc(F)c2ccc(N[C@H]3C[C@@H]4CC[C@H](C3)N4CC3=CC4CCCC(C3)N4C(C)=O)nc2c1 |w:28.30,24.25,t:24,TLB:31:30:22.29.23:25.27.26,THB:21:20:14.13.19:16.17|
Show InChI InChI=1S/C30H39FN4O2/c1-18(2)37-26-15-28(31)27-9-10-30(33-29(27)16-26)32-21-13-22-7-8-23(14-21)34(22)17-20-11-24-5-4-6-25(12-20)35(24)19(3)36/h9-11,15-16,18,21-25H,4-8,12-14,17H2,1-3H3,(H,32,33)/t21-,22-,23+,24?,25?
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372011
PNG
(CHEMBL271847)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3ccc(cc3n1)C(F)(F)F)C2 |w:4.37,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C26H31F3N4O/c1-17(34)33-22-3-2-4-23(33)14-18(13-22)16-32-11-9-21(10-12-32)30-25-8-6-19-5-7-20(26(27,28)29)15-24(19)31-25/h5-8,13,15,21-23H,2-4,9-12,14,16H2,1H3,(H,30,31)
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7n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227863
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)
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9n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372015
PNG
(CHEMBL402514)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3c(cc(nc3n1)C(F)(F)F)C(F)(F)F)C2 |w:4.41,8.9,t:10,TLB:1:3:10.37.9:7.5.6|
Show InChI InChI=1S/C26H29F6N5O/c1-15(38)37-18-3-2-4-19(37)12-16(11-18)14-36-9-7-17(8-10-36)33-23-6-5-20-21(25(27,28)29)13-22(26(30,31)32)34-24(20)35-23/h5-6,11,13,17-19H,2-4,7-10,12,14H2,1H3,(H,33,34,35)
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15n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372012
PNG
(CHEMBL404028)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3cc(OC(F)(F)F)ccc3n1)C2 |w:4.38,8.9,t:10,TLB:1:3:10.34.9:7.5.6|
Show InChI InChI=1S/C26H31F3N4O2/c1-17(34)33-21-3-2-4-22(33)14-18(13-21)16-32-11-9-20(10-12-32)30-25-8-5-19-15-23(35-26(27,28)29)6-7-24(19)31-25/h5-8,13,15,20-22H,2-4,9-12,14,16H2,1H3,(H,30,31)
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18n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372009
PNG
(CHEMBL271636)
Show SMILES COc1cc(F)c2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1 |w:22.22,18.17,t:16,TLB:25:24:16.23.17:19.21.20|
Show InChI InChI=1S/C26H33FN4O2/c1-17(32)31-20-4-3-5-21(31)13-18(12-20)16-30-10-8-19(9-11-30)28-26-7-6-23-24(27)14-22(33-2)15-25(23)29-26/h6-7,12,14-15,19-21H,3-5,8-11,13,16H2,1-2H3,(H,28,29)
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20n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372002
PNG
(CHEMBL256188)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3cc(ccc3n1)C(F)(F)F)C2 |w:4.37,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C26H31F3N4O/c1-17(34)33-22-3-2-4-23(33)14-18(13-22)16-32-11-9-21(10-12-32)30-25-8-5-19-15-20(26(27,28)29)6-7-24(19)31-25/h5-8,13,15,21-23H,2-4,9-12,14,16H2,1H3,(H,30,31)
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21n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372001
PNG
(CHEMBL257018)
Show SMILES CC(C)Oc1cc(F)c2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C28H37FN4O2/c1-18(2)35-24-15-26(29)25-7-8-28(31-27(25)16-24)30-21-9-11-32(12-10-21)17-20-13-22-5-4-6-23(14-20)33(22)19(3)34/h7-8,13,15-16,18,21-23H,4-6,9-12,14,17H2,1-3H3,(H,30,31)
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24n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372010
PNG
(CHEMBL402245)
Show SMILES CC(C)Oc1ccc2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1 |w:23.23,19.18,t:17,TLB:26:25:17.24.18:20.22.21|
Show InChI InChI=1S/C28H38N4O2/c1-19(2)34-26-9-7-22-8-10-28(30-27(22)17-26)29-23-11-13-31(14-12-23)18-21-15-24-5-4-6-25(16-21)32(24)20(3)33/h7-10,15,17,19,23-25H,4-6,11-14,16,18H2,1-3H3,(H,29,30)
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25n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372013
PNG
(CHEMBL256190)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3cc(Cl)ccc3n1)C2 |w:4.34,8.9,t:10,TLB:1:3:10.30.9:7.5.6|
Show InChI InChI=1S/C25H31ClN4O/c1-17(31)30-22-3-2-4-23(30)14-18(13-22)16-29-11-9-21(10-12-29)27-25-8-5-19-15-20(26)6-7-24(19)28-25/h5-8,13,15,21-23H,2-4,9-12,14,16H2,1H3,(H,27,28)
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26n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372004
PNG
(CHEMBL258272)
Show SMILES CN(C1CCN(CC2=CC3CCCC(C2)N3C(C)=O)CC1)c1nc2ccccc2s1 |w:13.13,9.8,t:7,TLB:16:15:7.14.8:10.12.11|
Show InChI InChI=1S/C24H32N4OS/c1-17(29)28-20-6-5-7-21(28)15-18(14-20)16-27-12-10-19(11-13-27)26(2)24-25-22-8-3-4-9-23(22)30-24/h3-4,8-9,14,19-21H,5-7,10-13,15-16H2,1-2H3
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95n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225711
PNG
(CHEMBL437776 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccccc2s1 |t:7|
Show InChI InChI=1S/C23H31N3S/c1-23(2)17-9-8-16(19(23)14-17)15-26-12-10-18(11-13-26)25(3)22-24-20-6-4-5-7-21(20)27-22/h4-8,17-19H,9-15H2,1-3H3/t17-,19-/m0/s1
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126n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372016
PNG
(CHEMBL402044)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3ccccc3n1)C2 |w:4.33,8.9,t:10,TLB:1:3:10.29.9:7.5.6|
Show InChI InChI=1S/C25H32N4O/c1-18(30)29-22-6-4-7-23(29)16-19(15-22)17-28-13-11-21(12-14-28)26-25-10-9-20-5-2-3-8-24(20)27-25/h2-3,5,8-10,15,21-23H,4,6-7,11-14,16-17H2,1H3,(H,26,27)
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135n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372014
PNG
(CHEMBL270805)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1cnc3ccccc3n1)C2 |w:4.33,8.9,t:10,TLB:1:3:10.29.9:7.5.6|
Show InChI InChI=1S/C24H31N5O/c1-17(30)29-20-5-4-6-21(29)14-18(13-20)16-28-11-9-19(10-12-28)26-24-15-25-22-7-2-3-8-23(22)27-24/h2-3,7-8,13,15,19-21H,4-6,9-12,14,16H2,1H3,(H,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
143n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50372003
PNG
(CHEMBL272707)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)Nc1ccc3cccc(Cl)c3n1)C2 |w:4.34,8.9,t:10,TLB:1:3:10.30.9:7.5.6|
Show InChI InChI=1S/C25H31ClN4O/c1-17(31)30-21-5-3-6-22(30)15-18(14-21)16-29-12-10-20(11-13-29)27-24-9-8-19-4-2-7-23(26)25(19)28-24/h2,4,7-9,14,20-22H,3,5-6,10-13,15-16H2,1H3,(H,27,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
624n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding


Bioorg Med Chem Lett 18: 629-33 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.075
BindingDB Entry DOI: 10.7270/Q29S1RWG
More data for this
Ligand-Target Pair