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Compile Data Set for Download or QSAR

Found 65 hits with Last Name = 'thomas' and Initial = 'ej'   
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))
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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7n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
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
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227861
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9|
Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)
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10n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227867
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)
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11n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
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 Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227865
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12|
Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)
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18n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227862
PNG
(1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....)
Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13|
Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)
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20n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
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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26n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225715
PNG
(3-(3,5-bis(trifluoromethyl)phenyl)-1-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1=O)=CC2 |c:38|
Show InChI InChI=1S/C26H29F6N3O2/c1-24(2)16-4-3-15(21(24)12-16)13-33-7-5-19(6-8-33)34-14-22(36)35(23(34)37)20-10-17(25(27,28)29)9-18(11-20)26(30,31)32/h3,9-11,14,16,19,21,36H,4-8,12-13H2,1-2H3/t16-,21-/m0/s1
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26n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227869
PNG
(1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...)
Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9|
Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)
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27n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227873
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...)
Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)
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28n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227867
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)
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33n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
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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38n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227861
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9|
Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)
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57n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227868
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-pivalo...)
Show SMILES CC(C)(C)C(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1
Show InChI InChI=1S/C25H34F6N4O2/c1-23(2,3)21(36)35-10-4-16(5-11-35)15-34-8-6-19(7-9-34)32-22(37)33-20-13-17(24(26,27)28)12-18(14-20)25(29,30)31/h12-14,16,19H,4-11,15H2,1-3H3,(H2,32,33,37)
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60n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227862
PNG
(1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....)
Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13|
Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)
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80n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227865
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12|
Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)
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100n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225718
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)n1cc(O)n(-c3cc(F)cc(c3)C(F)(F)F)c1=O)=CC2 |c:35|
Show InChI InChI=1S/C25H29F4N3O2/c1-24(2)16-4-3-15(21(24)11-16)13-30-7-5-19(6-8-30)31-14-22(33)32(23(31)34)20-10-17(25(27,28)29)9-18(26)12-20/h3,9-10,12,14,16,19,21,33H,4-8,11,13H2,1-2H3/t16-,21-/m0/s1
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100n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
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 Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227871
PNG
(1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...)
Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3|
Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227869
PNG
(1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...)
Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9|
Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225729
PNG
(3-(4-chloro-3-(trifluoromethyl)phenyl)-1-(1-(((1R,...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3ccc(Cl)c(c3)C(F)(F)F)c1=O)=CC2 |c:35|
Show InChI InChI=1S/C25H29ClF3N3O2/c1-24(2)16-4-3-15(19(24)11-16)13-30-9-7-17(8-10-30)31-14-22(33)32(23(31)34)18-5-6-21(26)20(12-18)25(27,28)29/h3,5-6,12,14,16-17,19,33H,4,7-11,13H2,1-2H3/t16-,19-/m0/s1
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225725
PNG
(6-bromo-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]h...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3ccc(Br)cc3s1)=CC2 |c:28|
Show InChI InChI=1S/C22H28BrN3S/c1-22(2)15-4-3-14(18(22)11-15)13-26-9-7-17(8-10-26)24-21-25-19-6-5-16(23)12-20(19)27-21/h3,5-6,12,15,17-18H,4,7-11,13H2,1-2H3,(H,24,25)/t15-,18-/m0/s1
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130n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
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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140n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225726
PNG
(4-bromo-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]h...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3c(Br)cccc3s1)=CC2 |c:28|
Show InChI InChI=1S/C22H28BrN3S/c1-22(2)15-7-6-14(17(22)12-15)13-26-10-8-16(9-11-26)24-21-25-20-18(23)4-3-5-19(20)27-21/h3-6,15-17H,7-13H2,1-2H3,(H,24,25)/t15-,17-/m0/s1
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150n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225731
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)N1CCN(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C26H31F6N3O/c1-24(2)17-4-3-16(22(24)14-17)15-33-7-5-20(6-8-33)34-9-10-35(23(34)36)21-12-18(25(27,28)29)11-19(13-21)26(30,31)32/h3,11-13,17,20,22H,4-10,14-15H2,1-2H3/t17-,22-/m0/s1
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170n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225733
PNG
(6-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccc(Cl)cc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-5-4-15(19(23)12-16)14-27-10-8-18(9-11-27)26(3)22-25-20-7-6-17(24)13-21(20)28-22/h4,6-7,13,16,18-19H,5,8-12,14H2,1-3H3/t16-,19-/m0/s1
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170n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225732
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)C(=O)Nc1cccc(c1)C(F)(F)F |t:7|
Show InChI InChI=1S/C24H32F3N3O/c1-23(2)17-8-7-16(21(23)14-17)15-30-11-9-20(10-12-30)29(3)22(31)28-19-6-4-5-18(13-19)24(25,26)27/h4-7,13,17,20-21H,8-12,14-15H2,1-3H3,(H,28,31)/t17-,21-/m0/s1
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227873
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...)
Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227875
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-acetyl...)
Show SMILES CC(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1
Show InChI InChI=1S/C22H28F6N4O2/c1-14(33)32-8-2-15(3-9-32)13-31-6-4-18(5-7-31)29-20(34)30-19-11-16(21(23,24)25)10-17(12-19)22(26,27)28/h10-12,15,18H,2-9,13H2,1H3,(H2,29,30,34)
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227874
PNG
(3-{4-[3-(3-fluoro-5-trifluoromethyl-phenyl)-ureido...)
Show SMILES CCOC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C24H30F4N4O3/c1-2-35-23(34)32-20-3-4-21(32)10-15(9-20)14-31-7-5-18(6-8-31)29-22(33)30-19-12-16(24(26,27)28)11-17(25)13-19/h9,11-13,18,20-21H,2-8,10,14H2,1H3,(H2,29,30,33)
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190n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225714
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)N1CCN(C1=O)c1cc(F)cc(c1)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C25H31F4N3O/c1-24(2)17-4-3-16(22(24)13-17)15-30-7-5-20(6-8-30)31-9-10-32(23(31)33)21-12-18(25(27,28)29)11-19(26)14-21/h3,11-12,14,17,20,22H,4-10,13,15H2,1-2H3/t17-,22-/m0/s1
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200n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225710
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)n1cc(O)n(-c3cccc(c3)C(F)(F)F)c1=O)=CC2 |c:34|
Show InChI InChI=1S/C25H30F3N3O2/c1-24(2)17-7-6-16(21(24)13-17)14-29-10-8-19(9-11-29)30-15-22(32)31(23(30)33)20-5-3-4-18(12-20)25(26,27)28/h3-6,12,15,17,19,21,32H,7-11,13-14H2,1-2H3/t17-,21-/m0/s1
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220n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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230n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M1 receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225724
PNG
(CHEMBL250658 | N-(4-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(cs1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C26H29F6N3S/c1-24(2)17-4-3-15(21(24)12-17)13-35-7-5-20(6-8-35)33-23-34-22(14-36-23)16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h3,9-11,14,17,20-21H,4-8,12-13H2,1-2H3,(H,33,34)/t17-,21-/m0/s1
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260n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225728
PNG
(CHEMBL250483 | N-(3-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(ns1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C25H28F6N4S/c1-23(2)16-4-3-14(20(23)12-16)13-35-7-5-19(6-8-35)32-22-33-21(34-36-22)15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3,9-11,16,19-20H,4-8,12-13H2,1-2H3,(H,32,33,34)/t16-,20-/m0/s1
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270n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M2 receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of 5HT1A receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227870
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)Nc1cccc(c1)C(C)=O)C2 |t:10,TLB:1:3:10.31.9:7.5.6|
Show InChI InChI=1S/C25H34N4O3/c1-17(30)20-5-3-6-22(15-20)27-25(32)26-21-9-11-28(12-10-21)16-19-13-23-7-4-8-24(14-19)29(23)18(2)31/h3,5-6,13,15,21,23-24H,4,7-12,14,16H2,1-2H3,(H2,26,27,32)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225722
PNG
(5-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2cc(Cl)ccc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-5-4-15(19(23)12-16)14-27-10-8-18(9-11-27)26(3)22-25-20-13-17(24)6-7-21(20)28-22/h4,6-7,13,16,18-19H,5,8-12,14H2,1-3H3/t16-,19-/m0/s1
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290n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225717
PNG
(CHEMBL249016 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3ccccc3s1)=CC2 |c:27|
Show InChI InChI=1S/C22H29N3S/c1-22(2)16-8-7-15(18(22)13-16)14-25-11-9-17(10-12-25)23-21-24-19-5-3-4-6-20(19)26-21/h3-7,16-18H,8-14H2,1-2H3,(H,23,24)/t16-,18-/m0/s1
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350n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225716
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CCc1cccc(c1)-n1c(O)cn(C2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1=O |t:19|
Show InChI InChI=1S/C26H35N3O2/c1-4-18-6-5-7-22(14-18)29-24(30)17-28(25(29)31)21-10-12-27(13-11-21)16-19-8-9-20-15-23(19)26(20,2)3/h5-8,14,17,20-21,23,30H,4,9-13,15-16H2,1-3H3/t20-,23-/m0/s1
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380n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
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+
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400n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
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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400n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225712
PNG
(4-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2c(Cl)cccc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-8-7-15(18(23)13-16)14-27-11-9-17(10-12-27)26(3)22-25-21-19(24)5-4-6-20(21)28-22/h4-7,16-18H,8-14H2,1-3H3/t16-,18-/m0/s1
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460n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225720
PNG
(CHEMBL250657 | N-(4-(3,4-dichlorophenyl)thiazol-2-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(cs1)-c1ccc(Cl)c(Cl)c1)=CC2 |c:31|
Show InChI InChI=1S/C24H29Cl2N3S/c1-24(2)17-5-3-16(19(24)12-17)13-29-9-7-18(8-10-29)27-23-28-22(14-30-23)15-4-6-20(25)21(26)11-15/h3-4,6,11,14,17-19H,5,7-10,12-13H2,1-2H3,(H,27,28)/t17-,19-/m0/s1
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460n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
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+
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600n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
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