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Compile Data Set for Download or QSAR

Found 507 hits with Last Name = 'takle' and Initial = 'ak'   
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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444496
PNG
(CHEMBL3092650)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
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0.148n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444491
PNG
(CHEMBL3092823)
Show SMILES O=C1CCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H25N3O2/c26-22-10-13-25(22)19-5-7-21(23-15-19)27-20-6-4-16-8-11-24(18-2-1-3-18)12-9-17(16)14-20/h4-7,14-15,18H,1-3,8-13H2
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444496
PNG
(CHEMBL3092650)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
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0.363n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.5 -52.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444500
PNG
(CHEMBL3092834)
Show SMILES Cc1nnc(o1)-c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H24N4O2/c1-15-24-25-22(27-15)18-6-8-21(23-14-18)28-20-7-5-16-9-11-26(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.501 -52.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444507
PNG
(CHEMBL3092826)
Show SMILES CC(C)NC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H29N3O2/c1-16(2)25-23(27)19-7-9-22(24-15-19)28-21-8-6-17-10-12-26(20-4-3-5-20)13-11-18(17)14-21/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,25,27)
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0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444509
PNG
(CHEMBL3092840)
Show SMILES O=C(N1CCCC1)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24(27-12-1-2-13-27)20-7-9-23(25-17-20)29-22-8-6-18-10-14-26(21-4-3-5-21)15-11-19(18)16-22/h6-9,16-17,21H,1-5,10-15H2
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0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444505
PNG
(CHEMBL3092828)
Show SMILES CC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C21H24N2O2/c1-15(24)21-8-7-20(14-22-21)25-19-6-5-16-9-11-23(18-3-2-4-18)12-10-17(16)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3
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0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50247054
PNG
(6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
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0.676n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17169
PNG
((3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17175
PNG
((3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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0.790n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17196
PNG
((3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES COc1cc(CC(=O)Nc2ccc(cc2)[C@H](C)CC(O)=O)ccc1NC(=O)Nc1ccccc1C |r|
Show InChI InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444489
PNG
(CHEMBL3092825)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24-6-3-13-27(24)21-8-10-23(25-17-21)29-22-9-7-18-11-14-26(15-12-19(18)16-22)20-4-1-2-5-20/h7-10,16-17,20H,1-6,11-15H2
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444495
PNG
(CHEMBL3092651)
Show SMILES O=C1OCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H25N3O3/c26-22-25(12-13-27-22)19-5-7-21(23-15-19)28-20-6-4-16-8-10-24(18-2-1-3-18)11-9-17(16)14-20/h4-7,14-15,18H,1-3,8-13H2
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.832n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17168
PNG
((3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17167
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444506
PNG
(CHEMBL3092827)
Show SMILES CC(=O)Nc1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-15(25)23-18-6-8-21(22-14-18)26-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3,(H,23,25)
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17170
PNG
((3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17174
PNG
((3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444494
PNG
(CHEMBL3092820)
Show SMILES CN1CCN(C1=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H28N4O2/c1-25-13-14-27(23(25)28)20-6-8-22(24-16-20)29-21-7-5-17-9-11-26(19-3-2-4-19)12-10-18(17)15-21/h5-8,15-16,19H,2-4,9-14H2,1H3
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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1.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415362
PNG
(CHEMBL601857)
Show SMILES Cc1ncc(-c2cc(Cl)cc(c2)-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)n1C
Show InChI InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37)
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17154
PNG
(3-{4-[(3-{3-methoxy-4-[(phenylcarbamoyl)amino]phen...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
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1.58 -49.7n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444493
PNG
(CHEMBL3092821)
Show SMILES O[C@H]1CN(C(=O)C1)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1 |r|
Show InChI InChI=1S/C23H27N3O3/c27-20-13-23(28)26(15-20)19-5-7-22(24-14-19)29-21-6-4-16-8-10-25(18-2-1-3-18)11-9-17(16)12-21/h4-7,12,14,18,20,27H,1-3,8-11,13,15H2/t20-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17177
PNG
((3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444510
PNG
(CHEMBL3092839)
Show SMILES NC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C20H23N3O2/c21-20(24)16-5-7-19(22-13-16)25-18-6-4-14-8-10-23(17-2-1-3-17)11-9-15(14)12-18/h4-7,12-13,17H,1-3,8-11H2,(H2,21,24)
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17172
PNG
((3R)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17164
PNG
(3-(4-{[3-(4-{[(2,6-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1c(C)cccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-7-21(2)29(20)33-31(38)32-26-15-14-24(18-27(26)39-3)25-8-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-28(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444497
PNG
(CHEMBL3092649)
Show SMILES C1CC(C1)N1CCc2ccc(Oc3ccc(cn3)-c3cc[nH]n3)cc2CC1
Show InChI InChI=1S/C22H24N4O/c1-2-19(3-1)26-12-9-16-4-6-20(14-17(16)10-13-26)27-22-7-5-18(15-23-22)21-8-11-24-25-21/h4-8,11,14-15,19H,1-3,9-10,12-13H2,(H,24,25)
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444490
PNG
(CHEMBL3092824)
Show SMILES O=C1CCCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24-6-1-2-13-27(24)21-8-10-23(25-17-21)29-22-9-7-18-11-14-26(20-4-3-5-20)15-12-19(18)16-22/h7-10,16-17,20H,1-6,11-15H2
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444499
PNG
(CHEMBL3092835)
Show SMILES Cc1noc(C)c1-c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H27N3O2/c1-16-24(17(2)29-26-16)20-7-9-23(25-15-20)28-22-8-6-18-10-12-27(21-4-3-5-21)13-11-19(18)14-22/h6-9,14-15,21H,3-5,10-13H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444492
PNG
(CHEMBL3092822)
Show SMILES CC1CCC(=O)N1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c1-17-5-10-24(28)27(17)21-7-9-23(25-16-21)29-22-8-6-18-11-13-26(20-3-2-4-20)14-12-19(18)15-22/h6-9,15-17,20H,2-5,10-14H2,1H3
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415354
PNG
(CHEMBL600836)
Show SMILES Clc1cc(cc(c1)-c1ccccc1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H23ClN6O3/c28-20-14-18(17-5-2-1-3-6-17)13-19(15-20)26-32-31-23(37-26)16-24(35)33-11-8-21(9-12-33)34-22-7-4-10-29-25(22)30-27(34)36/h1-7,10,13-15,21H,8-9,11-12,16H2,(H,29,30,36)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415365
PNG
(CHEMBL609757)
Show SMILES Cc1ccc(cn1)-c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H24ClN7O3/c1-16-4-5-17(15-30-16)18-11-19(13-20(28)12-18)26-33-32-23(38-26)14-24(36)34-9-6-21(7-10-34)35-22-3-2-8-29-25(22)31-27(35)37/h2-5,8,11-13,15,21H,6-7,9-10,14H2,1H3,(H,29,31,37)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
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2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17166
PNG
((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
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2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17176
PNG
((3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17181
PNG
((3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50247054
PNG
(6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
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2.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415360
PNG
(CHEMBL610062)
Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38)
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444498
PNG
(CHEMBL3092648)
Show SMILES C1CC(C1)N1CCc2ccc(Oc3ccc(cn3)-n3cccn3)cc2CC1
Show InChI InChI=1S/C22H24N4O/c1-3-19(4-1)25-13-9-17-5-7-21(15-18(17)10-14-25)27-22-8-6-20(16-23-22)26-12-2-11-24-26/h2,5-8,11-12,15-16,19H,1,3-4,9-10,13-14H2
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415361
PNG
(CHEMBL592649)
Show SMILES FC(F)CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H30ClF2N7O3/c29-20-13-18(17-3-8-36(9-4-17)16-23(30)31)12-19(14-20)27-35-34-24(41-27)15-25(39)37-10-5-21(6-11-37)38-22-2-1-7-32-26(22)33-28(38)40/h1-2,7,12-14,17,21,23H,3-6,8-11,15-16H2,(H,32,33,40)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17171
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC(F)(F)F)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m1/s1
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17191
PNG
(3-(3-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2cccc(CCC(O)=O)c2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-6-2-3-10-26(20)31-29(36)30-24-14-12-23(13-15-24)25-9-5-17-32(28(25)35)19-22-8-4-7-21(18-22)11-16-27(33)34/h2-10,12-15,17-18H,11,16,19H2,1H3,(H,33,34)(H2,30,31,36)
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3.98 -47.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415352
PNG
(CHEMBL600636)
Show SMILES FC(F)(F)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C22H18ClF3N6O3/c23-14-9-12(8-13(10-14)22(24,25)26)20-30-29-17(35-20)11-18(33)31-6-3-15(4-7-31)32-16-2-1-5-27-19(16)28-21(32)34/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,27,28,34)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415359
PNG
(CHEMBL601854)
Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444511
PNG
(CHEMBL3092838)
Show SMILES Cc1nc(Oc2ccc3CCN(CCc3c2)C2CCC2)ccc1C#N
Show InChI InChI=1S/C21H23N3O/c1-15-18(14-22)6-8-21(23-15)25-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13,19H,2-4,9-12H2,1H3
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
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