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Compile Data Set for Download or QSAR

Found 47 hits with Last Name = 'oliver' and Initial = 'k'   
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)
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
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
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))
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))
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))
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
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))
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
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
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))
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
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))
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
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
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
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
C-X-C chemokine receptor type 3


(Mus musculus)
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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650n/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)
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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950n/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))
BDBM50227872
PNG
(1-(3,5-bis-trifluoromethyl-phenyl)-3-{1-[2-(1,1-di...)
Show SMILES FC(F)(F)c1cc(NC(=O)NC2CCN(CCC3CCS(=O)(=O)C3)CC2)cc(c1)C(F)(F)F |w:17.16|
Show InChI InChI=1S/C20H25F6N3O3S/c21-19(22,23)14-9-15(20(24,25)26)11-17(10-14)28-18(30)27-16-2-6-29(7-3-16)5-1-13-4-8-33(31,32)12-13/h9-11,13,16H,1-8,12H2,(H2,27,28,30)
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1.10E+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
Muscarinic acetylcholine receptor M3


(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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1.20E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M3 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
Serotonin (5-HT) receptor


(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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3.00E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of 5HT5A 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
Cytochrome P450 2D6 (2D6)


(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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5.00E+3n/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
Cytochrome P450 2D6 (2D6)


(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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1.50E+4n/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
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103940
PNG
(US8569338, 7 | US9035066, 7 | US9493457, 7)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1
Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)
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n/an/a 34n/an/an/an/an/a25



Proximagen Ltd.

US Patent


Assay Description
All assays were performed in room temperature with purified recombinantly expressed human SSAO. The enzyme activity was measured with benzylamine as...


US Patent US8569338 (2013)


BindingDB Entry DOI: 10.7270/Q2P849J0
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103940
PNG
(US8569338, 7 | US9035066, 7 | US9493457, 7)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1
Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)
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n/an/a 34n/an/an/an/a7.4n/a



Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9493457 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BSS
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103940
PNG
(US8569338, 7 | US9035066, 7 | US9493457, 7)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1
Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)
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Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9035066 (2015)


BindingDB Entry DOI: 10.7270/Q2G15ZKD
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103941
PNG
(US8569338, 14 | US9035066, 14 | US9493457, 14)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1
Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)
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n/an/a 48n/an/an/an/a7.4n/a



Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9035066 (2015)


BindingDB Entry DOI: 10.7270/Q2G15ZKD
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103941
PNG
(US8569338, 14 | US9035066, 14 | US9493457, 14)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1
Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)
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n/an/a 48n/an/an/an/an/a25



Proximagen Ltd.

US Patent


Assay Description
All assays were performed in room temperature with purified recombinantly expressed human SSAO. The enzyme activity was measured with benzylamine as...


US Patent US8569338 (2013)


BindingDB Entry DOI: 10.7270/Q2P849J0
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103941
PNG
(US8569338, 14 | US9035066, 14 | US9493457, 14)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1
Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)
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n/an/a 48n/an/an/an/a7.4n/a



Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9493457 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BSS
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103942
PNG
(US8569338, 24 | US9035066, 17 | US9493457, 17)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCC1CCOC1
Show InChI InChI=1S/C15H23N3O3/c1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11/h9-11,14H,3-8H2,1-2H3,(H,16,17)
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n/an/a 91n/an/an/an/an/a25



Proximagen Ltd.

US Patent


Assay Description
All assays were performed in room temperature with purified recombinantly expressed human SSAO. The enzyme activity was measured with benzylamine as...


US Patent US8569338 (2013)


BindingDB Entry DOI: 10.7270/Q2P849J0
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103942
PNG
(US8569338, 24 | US9035066, 17 | US9493457, 17)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCC1CCOC1
Show InChI InChI=1S/C15H23N3O3/c1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11/h9-11,14H,3-8H2,1-2H3,(H,16,17)
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n/an/a 91n/an/an/an/a7.4n/a



Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9493457 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BSS
More data for this
Ligand-Target Pair
Vascular adhesion protein 1 (VAP-1)


(Homo sapiens (Human))
BDBM103942
PNG
(US8569338, 24 | US9035066, 17 | US9493457, 17)
Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCC1CCOC1
Show InChI InChI=1S/C15H23N3O3/c1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11/h9-11,14H,3-8H2,1-2H3,(H,16,17)
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Proximagen Limited

US Patent


Assay Description
Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...


US Patent US9035066 (2015)


BindingDB Entry DOI: 10.7270/Q2G15ZKD
More data for this
Ligand-Target Pair