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PubMed code 19783143

Compile data set for download or QSAR
Found 65 hits of Enzyme Inhibition Constant Data   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT1A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT6 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299173
PNG
((6aR,9R)-N9,N9-diethyl-N7-o-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1C |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-21-20-10-8-12-23-25(20)18(15-28-23)14-24(21)31(16-19)27(33)29-22-11-7-6-9-17(22)3/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299174
PNG
((6aR,9R)-N9,N9-diethyl-N7-m-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cccc(C)c1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-10-7-11-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-9-6-8-17(3)12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2B receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299171
PNG
((6aR,9R)-N9,N9-diethyl-4-methyl-N7-phenyl-6,6a,8,9...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(C)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:22|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-14-22-21-12-9-13-23-25(21)18(16-29(23)3)15-24(22)31(17-19)27(33)28-20-10-7-6-8-11-20/h6-14,16,19,24H,4-5,15,17H2,1-3H3,(H,28,33)/t19-,24-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299176
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-2-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccn1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-12-19-18-8-7-9-20-23(18)16(14-27-20)13-21(19)30(15-17)25(32)28-22-10-5-6-11-26-22/h5-12,14,17,21,27H,3-4,13,15H2,1-2H3,(H,26,28,32)/t17-,21-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299177
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-3-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cccnc1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-11-20-19-8-5-9-21-23(19)16(13-27-21)12-22(20)30(15-17)25(32)28-18-7-6-10-26-14-18/h5-11,13-14,17,22,27H,3-4,12,15H2,1-2H3,(H,28,32)/t17-,22-/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced cell migration by flow cytometry

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299180
PNG
((6aR,9R)-N7-cyclohexyl-N9,N9-diethyl-6,6a,8,9-tetr...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)NC1CCCCC1 |r,c:21|
Show InChI InChI=1S/C26H34N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h8,11-13,15,18-19,23,27H,3-7,9-10,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299175
PNG
((6aR,9R)-N9,N9-diethyl-N7-p-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccc(C)cc1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-7-6-8-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-11-9-17(3)10-12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 143n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT7 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299173
PNG
((6aR,9R)-N9,N9-diethyl-N7-o-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1C |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-21-20-10-8-12-23-25(20)18(15-28-23)14-24(21)31(16-19)27(33)29-22-11-7-6-9-17(22)3/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 146n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299180
PNG
((6aR,9R)-N7-cyclohexyl-N9,N9-diethyl-6,6a,8,9-tetr...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)NC1CCCCC1 |r,c:21|
Show InChI InChI=1S/C26H34N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h8,11-13,15,18-19,23,27H,3-7,9-10,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 179n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from mouse CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 215n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha2C receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299171
PNG
((6aR,9R)-N9,N9-diethyl-4-methyl-N7-phenyl-6,6a,8,9...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(C)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:22|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-14-22-21-12-9-13-23-25(21)18(16-29(23)3)15-24(22)31(17-19)27(33)28-20-10-7-6-8-11-20/h6-14,16,19,24H,4-5,15,17H2,1-3H3,(H,28,33)/t19-,24-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299174
PNG
((6aR,9R)-N9,N9-diethyl-N7-m-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cccc(C)c1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-10-7-11-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-9-6-8-17(3)12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 231n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299177
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-3-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cccnc1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-11-20-19-8-5-9-21-23(19)16(13-27-21)12-22(20)30(15-17)25(32)28-18-7-6-10-26-14-18/h5-11,13-14,17,22,27H,3-4,12,15H2,1-2H3,(H,28,32)/t17-,22-/m1/s1
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n/an/a 285n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299175
PNG
((6aR,9R)-N9,N9-diethyl-N7-p-tolyl-6,6a,8,9-tetrahy...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccc(C)cc1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-13-22-21-7-6-8-23-25(21)18(15-28-23)14-24(22)31(16-19)27(33)29-20-11-9-17(3)10-12-20/h6-13,15,19,24,28H,4-5,14,16H2,1-3H3,(H,29,33)/t19-,24-/m1/s1
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n/an/a 313n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299176
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-2-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccn1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-12-19-18-8-7-9-20-23(18)16(14-27-20)13-21(19)30(15-17)25(32)28-22-10-5-6-11-26-22/h5-12,14,17,21,27H,3-4,13,15H2,1-2H3,(H,26,28,32)/t17-,21-/m1/s1
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n/an/a 428n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299172
PNG
((6aR,9R)-4-benzyl-N9,N9-diethyl-N7-phenyl-6,6a,8,9...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(Cc4ccccc4)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:29|
Show InChI InChI=1S/C33H34N4O2/c1-3-35(4-2)32(38)25-18-28-27-16-11-17-29-31(27)24(21-36(29)20-23-12-7-5-8-13-23)19-30(28)37(22-25)33(39)34-26-14-9-6-10-15-26/h5-18,21,25,30H,3-4,19-20,22H2,1-2H3,(H,34,39)/t25-,30-/m1/s1
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n/an/a 510n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299179
PNG
((6aR,9R)-N9,N9-diethyl-N7-(3,4,5-trimethoxyphenyl)...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cc(OC)c(OC)c(OC)c1 |r,c:21|
Show InChI InChI=1S/C29H34N4O5/c1-6-32(7-2)28(34)18-11-21-20-9-8-10-22-26(20)17(15-30-22)12-23(21)33(16-18)29(35)31-19-13-24(36-3)27(38-5)25(14-19)37-4/h8-11,13-15,18,23,30H,6-7,12,16H2,1-5H3,(H,31,35)/t18-,23-/m1/s1
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n/an/a 564n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299172
PNG
((6aR,9R)-4-benzyl-N9,N9-diethyl-N7-phenyl-6,6a,8,9...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(Cc4ccccc4)c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:29|
Show InChI InChI=1S/C33H34N4O2/c1-3-35(4-2)32(38)25-18-28-27-16-11-17-29-31(27)24(21-36(29)20-23-12-7-5-8-13-23)19-30(28)37(22-25)33(39)34-26-14-9-6-10-15-26/h5-18,21,25,30H,3-4,19-20,22H2,1-2H3,(H,34,39)/t25-,30-/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 660n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D3 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299168
PNG
((6aR,9R)-phenyl 9-(diethylcarbamoyl)-6,6a,8,9-tetr...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Oc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H27N3O3/c1-3-28(4-2)25(30)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)29(16-18)26(31)32-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3/t18-,23-/m1/s1
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n/an/a 803n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299168
PNG
((6aR,9R)-phenyl 9-(diethylcarbamoyl)-6,6a,8,9-tetr...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Oc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H27N3O3/c1-3-28(4-2)25(30)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)29(16-18)26(31)32-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3/t18-,23-/m1/s1
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n/an/a 809n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2C receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299170
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9,10,10a-h...)
Show SMILES CCN(CC)C(=O)[C@@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H30N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-12,15,18,21,23,27H,3-4,13-14,16H2,1-2H3,(H,28,32)/t18-,21?,23-/m1/s1
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n/an/a 1.93E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 1.93E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha2A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299178
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-4-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccncc1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-12-20-19-6-5-7-21-23(19)16(14-27-21)13-22(20)30(15-17)25(32)28-18-8-10-26-11-9-18/h5-12,14,17,22,27H,3-4,13,15H2,1-2H3,(H,26,28,32)/t17-,22-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 2.47E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2B receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299179
PNG
((6aR,9R)-N9,N9-diethyl-N7-(3,4,5-trimethoxyphenyl)...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cc(OC)c(OC)c(OC)c1 |r,c:21|
Show InChI InChI=1S/C29H34N4O5/c1-6-32(7-2)28(34)18-11-21-20-9-8-10-22-26(20)17(15-30-22)12-23(21)33(16-18)29(35)31-19-13-24(36-3)27(38-5)25(14-19)37-4/h8-11,13-15,18,23,30H,6-7,12,16H2,1-5H3,(H,31,35)/t18-,23-/m1/s1
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n/an/a 3.05E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT1A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D1 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299170
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9,10,10a-h...)
Show SMILES CCN(CC)C(=O)[C@@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H30N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-12,15,18,21,23,27H,3-4,13-14,16H2,1-2H3,(H,28,32)/t18-,21?,23-/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 5.76E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic beta1 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299178
PNG
((6aR,9R)-N9,N9-diethyl-N7-(pyridin-4-yl)-6,6a,8,9-...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccncc1 |r,c:21|
Show InChI InChI=1S/C25H27N5O2/c1-3-29(4-2)24(31)17-12-20-19-6-5-7-21-23(19)16(14-27-21)13-22(20)30(15-17)25(32)28-18-8-10-26-11-9-18/h5-12,14,17,22,27H,3-4,13,15H2,1-2H3,(H,26,28,32)/t17-,22-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 9.58E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT6 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha2C receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299167
PNG
((6aR,9R)-N9,N9-diethyl-N7-methyl-N7-phenyl-6,6a,8,...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)N(C)c1ccccc1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-14-22-21-12-9-13-23-25(21)18(16-28-23)15-24(22)31(17-19)27(33)29(3)20-10-7-6-8-11-20/h6-14,16,19,24,28H,4-5,15,17H2,1-3H3/t19-,24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299181
PNG
((6aR,9S)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D1 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of dopamine D3 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT7 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299167
PNG
((6aR,9R)-N9,N9-diethyl-N7-methyl-N7-phenyl-6,6a,8,...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)N(C)c1ccccc1 |r,c:21|
Show InChI InChI=1S/C27H30N4O2/c1-4-30(5-2)26(32)19-14-22-21-12-9-13-23-25(21)18(16-28-23)15-24(22)31(17-19)27(33)29(3)20-10-7-6-8-11-20/h6-14,16,19,24,28H,4-5,15,17H2,1-3H3/t19-,24-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic beta1 receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 5HT2C receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299169
PNG
((6aR,9S)-9-((diethylamino)methyl)-N-phenyl-6,6a,8,...)
Show SMILES CCN(CC)C[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:20|
Show InChI InChI=1S/C26H30N4O/c1-3-29(4-2)16-18-13-22-21-11-8-12-23-25(21)19(15-27-23)14-24(22)30(17-18)26(31)28-20-9-6-5-7-10-20/h5-13,15,18,24,27H,3-4,14,16-17H2,1-2H3,(H,28,31)/t18-,24+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50299166
PNG
((6aR,9R)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:21|
Show InChI InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha2A receptor

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50299169
PNG
((6aR,9S)-9-((diethylamino)methyl)-N-phenyl-6,6a,8,...)
Show SMILES CCN(CC)C[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:20|
Show InChI InChI=1S/C26H30N4O/c1-3-29(4-2)16-18-13-22-21-11-8-12-23-25(21)19(15-27-23)14-24(22)30(17-18)26(31)28-20-9-6-5-7-10-20/h5-13,15,18,24,27H,3-4,14,16-17H2,1-2H3,(H,28,31)/t18-,24+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1 |r,c:21|
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%