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Compile Data Set for Download or QSAR

Found 1335 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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242686
PNG
(CHEMBL4077003)
PDB

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0.0100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242683
PNG
(CHEMBL4084184)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242673
PNG
(CHEMBL4092037)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242686
PNG
(CHEMBL4077003)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242683
PNG
(CHEMBL4084184)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242673
PNG
(CHEMBL4092037)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242690
PNG
(CHEMBL4071120)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242684
PNG
(CHEMBL4067358)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242684
PNG
(CHEMBL4067358)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]PIPAG to sigma receptor in Guinea pig brain membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242687
PNG
(CHEMBL4062974)
PDB

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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/0166-4328(96)00089-7
BindingDB Entry DOI: 10.7270/Q2N58JX0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242676
PNG
(CHEMBL4059786)
PDB

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0.126n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242676
PNG
(CHEMBL4059786)
PDB

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0.158n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242687
PNG
(CHEMBL4062974)
PDB

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0.158n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242672
PNG
(CHEMBL4071225)
PDB

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0.158n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242678
PNG
(CHEMBL4062483)
PDB

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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242689
PNG
(CHEMBL4069933)
PDB

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0.251n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242679
PNG
(CHEMBL4082678)
PDB

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0.251n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242688
PNG
(CHEMBL4065743)
PDB

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0.251n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242690
PNG
(CHEMBL4071120)
PDB

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0.251n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242679
PNG
(CHEMBL4082678)
PDB

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0.251n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
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 |r|
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
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242689
PNG
(CHEMBL4069933)
PDB

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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
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
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242680
PNG
(CHEMBL4060795)
PDB

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0.398n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242680
PNG
(CHEMBL4060795)
PDB

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0.398n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
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 |r|
Show InChI InChI=1/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+/s2
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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 |r|
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 |r|
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 |w:33.37|
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50242683
PNG
(CHEMBL4084184)
PDB

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0.501n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50242686
PNG
(CHEMBL4077003)
PDB

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0.501n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
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 |r|
Show InChI InChI=1/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+/s2
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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 |r|
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 |r|
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))
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
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
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 |r,THB:13:14:20.19.21:16.17|
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50242673
PNG
(CHEMBL4092037)
PDB

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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242686
PNG
(CHEMBL4077003)
PDB

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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50242677
PNG
(CHEMBL4088609)
PDB

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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242678
PNG
(CHEMBL4062483)
PDB

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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50242677
PNG
(CHEMBL4088609)
PDB

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0.794n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
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 |r|
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
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 |r|
Show InChI InChI=1/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+/s2
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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 |r|
Show InChI InChI=1/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-/s2
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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 |r|
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
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