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Compile Data Set for Download or QSAR

Found 1235 hits with Last Name = 'beattie' and Initial = 'd'   
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 1D


(Homo sapiens (Human))
BDBM79215
PNG
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
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0.120n/an/an/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by PDSP Ki Database




Behav Brain Res 73: 157-61 (1996)


BindingDB Entry DOI: 10.7270/Q2N58JX0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066165
PNG
(2-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-napht...)
Show SMILES COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324835
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(3-(methyl(phenyl)ami...)
Show SMILES CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
Show InChI InChI=1S/C19H23N3O3S/c1-22(13-6-3-2-4-7-13)11-5-10-20-12-16(24)14-8-9-15(23)17-18(14)26-19(25)21-17/h2-4,6-9,16,20,23-24H,5,10-12H2,1H3,(H,21,25)/t16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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0.390n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055260
PNG
(CHEMBL3323658)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1CCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C22H26N2O3S/c25-18-12-11-16(21-20(18)24-22(27)28-21)19(26)13-23-17-8-4-7-15(17)10-9-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17,19,23,25-26H,4,7-10,13H2,(H,24,27)/t15-,17-,19+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324847
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpro...)
Show SMILES CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324854
PNG
(7-((R)-2-((1R,2R)-2-(benzyloxy)cyclopentylamino)-1...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@H]1OCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17+,18-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066230
PNG
((S)-1-[N-(2-Chloro-benzyl)-carbamimidoyl]-pyrrolid...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(N)=NCc1ccccc1Cl
Show InChI InChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055263
PNG
(CHEMBL3323654)
Show SMILES O[C@@H](CN[C@H]1CCC[C@@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14+,16+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50421329
PNG
(CHEMBL2088201)
Show SMILES CCc1cc2CC(C)(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C25H30N2O3/c1-4-15-10-17-12-25(3,13-18(17)11-16(15)5-2)26-14-22(29)19-6-8-21(28)24-20(19)7-9-23(30)27-24/h6-11,22,26,28-29H,4-5,12-14H2,1-3H3,(H,27,30)/t22-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta2-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324856
PNG
(7-((R)-2-((cis)-bi(cyclopentan)-2-ylamino)-1-hydro...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14-,16+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066200
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)36-31(39)30-15-8-18-38(30)33(41)35-28-14-7-13-27(34)21-28/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066170
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C34H35ClN4O2S/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)37-32(40)31-16-9-19-39(31)34(42)36-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388692
PNG
(CHEMBL2059582)
Show SMILES COC[C@@H]1CCCN1CCCCCCN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-28-13-7-6-12-27(28)29(32-35)30(36)31-23-19-24-14-15-25(20-23)34(24)18-9-5-4-8-16-33-17-10-11-26(33)21-37-3/h6-7,12-13,22-26H,4-5,8-11,14-21H2,1-3H3,(H,31,36)/t23-,24+,25-,26-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066179
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
Show InChI InChI=1S/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/t29-,30-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50055260
PNG
(CHEMBL3323658)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1CCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C22H26N2O3S/c25-18-12-11-16(21-20(18)24-22(27)28-21)19(26)13-23-17-8-4-7-15(17)10-9-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17,19,23,25-26H,4,7-10,13H2,(H,24,27)/t15-,17-,19+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055250
PNG
(CHEMBL3323653)
Show SMILES O[C@@H](CN[C@H]1CCC[C@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14-,16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324856
PNG
(7-((R)-2-((cis)-bi(cyclopentan)-2-ylamino)-1-hydro...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14-,16+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324857
PNG
(7-((R)-2-((trans)-bi(cyclopentan)-2-ylamino)-1-hyd...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@H]1C1CCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H26N2O3S/c22-15-9-8-13(18-17(15)21-19(24)25-18)16(23)10-20-14-7-3-6-12(14)11-4-1-2-5-11/h8-9,11-12,14,16,20,22-23H,1-7,10H2,(H,21,24)/t12-,14+,16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066198
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
Show InChI InChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324854
PNG
(7-((R)-2-((1R,2R)-2-(benzyloxy)cyclopentylamino)-1...)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@H]1OCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17+,18-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388691
PNG
(CHEMBL2059580)
Show SMILES CC(C)N(C)CCCCCCN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12
Show InChI InChI=1S/C28H45N5O/c1-20(2)31(5)16-10-6-7-11-17-32-23-14-15-24(32)19-22(18-23)29-28(34)27-25-12-8-9-13-26(25)33(30-27)21(3)4/h8-9,12-13,20-24H,6-7,10-11,14-19H2,1-5H3,(H,29,34)/t22-,23+,24-
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1n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324840
PNG
(7-((R)-2-((R)-1-cyclohexylethylamino)-1-hydroxyeth...)
Show SMILES C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
Show InChI InChI=1S/C17H24N2O3S/c1-10(11-5-3-2-4-6-11)18-9-14(21)12-7-8-13(20)15-16(12)23-17(22)19-15/h7-8,10-11,14,18,20-21H,2-6,9H2,1H3,(H,19,22)/t10-,14+/m1/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388689
PNG
(CHEMBL2059578)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCCCC2)c2ccccc12
Show InChI InChI=1S/C29H45N5O/c1-22(2)34-27-13-7-6-12-26(27)28(31-34)29(35)30-23-20-24-14-15-25(21-23)33(24)19-11-4-3-8-16-32-17-9-5-10-18-32/h6-7,12-13,22-25H,3-5,8-11,14-21H2,1-2H3,(H,30,35)/t23-,24+,25-
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1n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066193
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50151885
PNG
(1-[4-(2,2-Diphenyl-ethylamino)-3-(morpholine-4-car...)
Show SMILES CN(C)CCCN(CCCN(C)C)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C41H58N6O5S/c1-43(2)21-11-23-45(24-12-22-44(3)4)40(48)35-19-25-47(26-20-35)53(50,51)36-17-18-39(37(31-36)41(49)46-27-29-52-30-28-46)42-32-38(33-13-7-5-8-14-33)34-15-9-6-10-16-34/h5-10,13-18,31,35,38,42H,11-12,19-30,32H2,1-4H3
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells


J Med Chem 47: 4642-4 (2004)


Article DOI: 10.1021/jm049747g
BindingDB Entry DOI: 10.7270/Q2J965V7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066174
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-25-8-3-2-4-9-25)33(41)30(21-26-13-16-27-10-5-6-11-28(27)20-26)37-32(40)31-12-7-19-39(31)34(42)36-29-17-14-24(22-35)15-18-29/h2-6,8-11,13-18,20,30-31H,7,12,19,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066238
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)36-32(40)31-16-9-19-39(31)34(42)37-29-15-8-7-14-28(29)22-35/h2-8,10-15,17-18,20,30-31H,9,16,19,21,23H2,1H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324846
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(3-phenylpropylamino)...)
Show SMILES O[C@@H](CNCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C18H20N2O3S/c21-14-9-8-13(17-16(14)20-18(23)24-17)15(22)11-19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,15,19,21-22H,4,7,10-11H2,(H,20,23)/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414717
PNG
(CHEMBL552484)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN(C)CCc2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C32H46ClN5O2/c1-37(18-13-24-23-35-30-12-8-7-11-26(24)30)16-9-5-3-4-6-10-17-38-19-14-25(15-20-38)36-32(39)27-21-28(33)29(34)22-31(27)40-2/h7-8,11-12,21-23,25,35H,3-6,9-10,13-20,34H2,1-2H3,(H,36,39)
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1.26n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324851
PNG
(4-hydroxy-7-((R)-1-hydroxy-2-((R)-1-(naphthalen-2-...)
Show SMILES C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H20N2O3S/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)22-11-18(25)16-8-9-17(24)19-20(16)27-21(26)23-19/h2-10,12,18,22,24-25H,11H2,1H3,(H,23,26)/t12-,18+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055245
PNG
(CHEMBL3323668)
Show SMILES CCCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
Show InChI InChI=1S/C21H26N2O3S/c1-2-3-5-14-6-4-7-15(12-14)10-11-22-13-18(25)16-8-9-17(24)19-20(16)27-21(26)23-19/h4,6-9,12,18,22,24-25H,2-3,5,10-11,13H2,1H3,(H,23,26)/t18-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324840
PNG
(7-((R)-2-((R)-1-cyclohexylethylamino)-1-hydroxyeth...)
Show SMILES C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
Show InChI InChI=1S/C17H24N2O3S/c1-10(11-5-3-2-4-6-11)18-9-14(21)12-7-8-13(20)15-16(12)23-17(22)19-15/h7-8,10-11,14,18,20-21H,2-6,9H2,1H3,(H,19,22)/t10-,14+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388701
PNG
(CHEMBL2059584)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCC(CNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C31H50N6O3S/c1-23(2)37-29-11-7-6-10-28(29)30(34-37)31(38)33-25-20-26-12-13-27(21-25)36(26)17-9-5-4-8-16-35-18-14-24(15-19-35)22-32-41(3,39)40/h6-7,10-11,23-27,32H,4-5,8-9,12-22H2,1-3H3,(H,33,38)/t25-,26+,27-
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1.58n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414716
PNG
(CHEMBL561278)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN(C)CCc2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C29H40ClN5O2/c1-34(15-10-21-20-32-27-9-5-4-8-23(21)27)13-6-3-7-14-35-16-11-22(12-17-35)33-29(36)24-18-25(30)26(31)19-28(24)37-2/h4-5,8-9,18-20,22,32H,3,6-7,10-17,31H2,1-2H3,(H,33,36)
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1.58n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324837
PNG
((R)-7-(2-(2-(4-chlorophenylthio)ethylamino)-1-hydr...)
Show SMILES O[C@@H](CNCCSc1ccc(Cl)cc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C17H17ClN2O3S2/c18-10-1-3-11(4-2-10)24-8-7-19-9-14(22)12-5-6-13(21)15-16(12)25-17(23)20-15/h1-6,14,19,21-22H,7-9H2,(H,20,23)/t14-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066211
PNG
((S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
Show InChI InChI=1S/C35H37ClN4O2S/c1-38(24-25-11-4-3-5-12-25)33(41)32(22-26-18-19-27-13-6-7-14-28(27)21-26)39(2)34(42)31-17-10-20-40(31)35(43)37-23-29-15-8-9-16-30(29)36/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,37,43)/t31-,32-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066197
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1CO
Show InChI InChI=1S/C34H36N4O4/c1-37(22-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)35-32(40)31-16-9-19-38(31)34(42)36-29-15-8-7-14-28(29)23-39/h2-8,10-15,17-18,20,30-31,39H,9,16,19,21-23H2,1H3,(H,35,40)(H,36,42)/t30-,31-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055249
PNG
(CHEMBL3323670)
Show SMILES CCCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
Show InChI InChI=1S/C21H26N2O4S/c1-2-3-11-27-15-6-4-5-14(12-15)9-10-22-13-18(25)16-7-8-17(24)19-20(16)28-21(26)23-19/h4-8,12,18,22,24-25H,2-3,9-11,13H2,1H3,(H,23,26)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324844
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(phenethylamino)ethyl...)
Show SMILES O[C@@H](CNCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C17H18N2O3S/c20-13-7-6-12(16-15(13)19-17(22)23-16)14(21)10-18-9-8-11-4-2-1-3-5-11/h1-7,14,18,20-21H,8-10H2,(H,19,22)/t14-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324850
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(4-phenylbutylamino)e...)
Show SMILES O[C@@H](CNCCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H22N2O3S/c22-15-10-9-14(18-17(15)21-19(24)25-18)16(23)12-20-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,16,20,22-23H,4-5,8,11-12H2,(H,21,24)/t16-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324847
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpro...)
Show SMILES CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C19H22N2O3S/c1-19(2,10-12-6-4-3-5-7-12)20-11-15(23)13-8-9-14(22)16-17(13)25-18(24)21-16/h3-9,15,20,22-23H,10-11H2,1-2H3,(H,21,24)/t15-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50324842
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(2,4,4-trimethylpenta...)
Show SMILES CC(C)(C)CC(C)(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C17H26N2O3S/c1-16(2,3)9-17(4,5)18-8-12(21)10-6-7-11(20)13-14(10)23-15(22)19-13/h6-7,12,18,20-21H,8-9H2,1-5H3,(H,19,22)/t12-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50421329
PNG
(CHEMBL2088201)
Show SMILES CCc1cc2CC(C)(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C25H30N2O3/c1-4-15-10-17-12-25(3,13-18(17)11-16(15)5-2)26-14-22(29)19-6-8-21(28)24-20(19)7-9-23(30)27-24/h6-11,22,26,28-29H,4-5,12-14H2,1-3H3,(H,27,30)/t22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human beta1-adrenoceptor by radioligand binding assay


Bioorg Med Chem Lett 22: 6280-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.096
BindingDB Entry DOI: 10.7270/Q2G73G09
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50324846
PNG
((R)-4-hydroxy-7-(1-hydroxy-2-(3-phenylpropylamino)...)
Show SMILES O[C@@H](CNCCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C18H20N2O3S/c21-14-9-8-13(17-16(14)20-18(23)24-17)15(22)11-19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,15,19,21-22H,4,7,10-11H2,(H,20,23)/t15-/m0/s1
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2n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta-1 adrenoceptor


Bioorg Med Chem Lett 20: 5302-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.136
BindingDB Entry DOI: 10.7270/Q2HD7VVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388700
PNG
(CHEMBL2059577)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN2CCCCC2)c2ccccc12
Show InChI InChI=1S/C26H39N5O2/c1-18(2)31-24-9-5-4-8-23(24)25(28-31)26(33)27-19-14-20-10-11-21(15-19)30(20)17-22(32)16-29-12-6-3-7-13-29/h4-5,8-9,18-22,32H,3,6-7,10-17H2,1-2H3,(H,27,33)/t19-,20+,21-,22?
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414728
PNG
(CHEMBL559322)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCOCC2)c1=O
Show InChI InChI=1S/C31H46N4O3/c1-23(2)35-29-11-7-6-10-24(29)20-28(31(35)37)30(36)32-25-21-26-12-13-27(22-25)34(26)15-9-5-3-4-8-14-33-16-18-38-19-17-33/h6-7,10-11,20,23,25-27H,3-5,8-9,12-19,21-22H2,1-2H3,(H,32,36)/t25-,26+,27-
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414722
PNG
(CHEMBL539713)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCCN2CCC[C@H]2C(N)=O)c1=O
Show InChI InChI=1S/C32H47N5O3/c1-22(2)37-28-12-7-6-11-23(28)19-27(32(37)40)31(39)34-24-20-25-14-15-26(21-24)36(25)18-9-5-3-4-8-16-35-17-10-13-29(35)30(33)38/h6-7,11-12,19,22,24-26,29H,3-5,8-10,13-18,20-21H2,1-2H3,(H2,33,38)(H,34,39)/t24-,25+,26-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50055251
PNG
(CHEMBL3323655)
Show SMILES O[C@@H](CN[C@@H]1CCC[C@@H]1C1CCCCC1)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C20H28N2O3S/c23-16-10-9-14(19-18(16)22-20(25)26-19)17(24)11-21-15-8-4-7-13(15)12-5-2-1-3-6-12/h9-10,12-13,15,17,21,23-24H,1-8,11H2,(H,22,25)/t13-,15-,17+/m1/s1
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2n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50066173
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C33H33FN4O3/c1-37(22-23-8-3-2-4-9-23)32(40)29(21-24-13-14-25-10-5-6-11-26(25)20-24)36-31(39)30-12-7-19-38(30)33(41)35-28-17-15-27(34)16-18-28/h2-6,8-11,13-18,20,29-30H,7,12,19,21-22H2,1H3,(H,35,41)(H,36,39)/t29-,30-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells tr...


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
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