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Compile Data Set for Download or QSAR

Found 287 hits with Last Name = 'karcz' and Initial = 'tp'   
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
P2Y purinoceptor 14


(Homo sapiens (Human))
BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of human P2Y14R


J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))
BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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0.430n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human P2Y14 expressed in CHO cells assessed as inhibition of forskolin-induced increase of cAMP accumulation incubated for 15 ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50584888
PNG
(CHEMBL5085145)
Show SMILES N[C@H]1C[C@@H](CO)[C@@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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330n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dopamine D3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584882
PNG
(CHEMBL5087121)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(=O)OCC(=O)N(C)C)[C@@]([H])(CN1)C2 |r|
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390n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543252
PNG
(CHEMBL4642215)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cc(c1)-c1cn(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C23H15F3N4O3/c24-23(25,26)18-5-7-19(8-6-18)30-12-20(28-29-30)16-9-15(10-17(11-16)22(32)33)13-1-3-14(4-2-13)21(27)31/h1-12H,(H2,27,31)(H,32,33)
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500n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50541998
PNG
(CHEMBL4642592)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
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508n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to TSPO (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50541998
PNG
(CHEMBL4642592)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
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510n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to TSPO receptor (unknown origin)


J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50566377
PNG
(CHEMBL4848380)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCN(CC2)C=O)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
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520n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to D1 receptor (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50566410
PNG
(CHEMBL4854018)
Show SMILES CN(C)C(=O)COC(=O)c1cc(-c2ccc(cc2)C2CCN(CC2)C(C)=O)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
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590n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to sigma 2 receptor (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584891
PNG
(CHEMBL5085823)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(CN1)C2 |r|
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650n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584891
PNG
(CHEMBL5085823)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(CN1)C2 |r|
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710n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50566402
PNG
(CHEMBL4853466)
Show SMILES OCc1cc(no1)-c1ccc(cc1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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751n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to TSPO (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50566377
PNG
(CHEMBL4848380)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCN(CC2)C=O)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
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759n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584887
PNG
(CHEMBL5094034)
Show SMILES [H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(=O)OCC(=O)N(C)C)[C@@]([H])(C1)C(=O)N2 |r|
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860n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50541998
PNG
(CHEMBL4642592)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
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860n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to beta3 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50566389
PNG
(CHEMBL4854060)
Show SMILES NC(=O)Cc1ccc(cc1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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931n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to sigma 2 receptor (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00164
BindingDB Entry DOI: 10.7270/Q2BZ69SP
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50541996
PNG
(CHEMBL4633982)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)-c1cn(nn1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H23F3N4O2/c28-27(29,30)23-5-7-24(8-6-23)34-16-25(32-33-34)21-13-20(14-22(15-21)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
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960n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha2A receptor (unknown origin)


J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50584885
PNG
(CHEMBL5079653)
Show SMILES [H][C@]12C[C@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C(=O)N2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50584888
PNG
(CHEMBL5085145)
Show SMILES N[C@H]1C[C@@H](CO)[C@@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50584882
PNG
(CHEMBL5087121)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(=O)OCC(=O)N(C)C)[C@@]([H])(CN1)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50584892
PNG
(CHEMBL5077671)
Show SMILES [H][C@@]12CN(C(=O)OCC)[C@@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(=O)OCC(=O)N(C)C)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50584892
PNG
(CHEMBL5077671)
Show SMILES [H][C@@]12CN(C(=O)OCC)[C@@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(=O)OCC(=O)N(C)C)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of serotonin 5HT2C receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50584891
PNG
(CHEMBL5085823)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(CN1)C2 |r|
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UniChem
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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TBA

Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50584894
PNG
(CHEMBL5076127)
Show SMILES [H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
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TBA

Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50584885
PNG
(CHEMBL5079653)
Show SMILES [H][C@]12C[C@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C(=O)N2 |r|
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TBA

Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50584888
PNG
(CHEMBL5085145)
Show SMILES N[C@H]1C[C@@H](CO)[C@@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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TBA

Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584891
PNG
(CHEMBL5085823)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(CN1)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584884
PNG
(CHEMBL5075741)
Show SMILES [H][C@]12CN(C(C)=O)[C@]([H])(C[C@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584894
PNG
(CHEMBL5076127)
Show SMILES [H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
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TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584889
PNG
(CHEMBL5083773)
Show SMILES [H][C@@]12C[C@@]([H])(C[C@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C(=O)N2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584885
PNG
(CHEMBL5079653)
Show SMILES [H][C@]12C[C@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C(=O)N2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50584888
PNG
(CHEMBL5085145)
Show SMILES N[C@H]1C[C@@H](CO)[C@@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50584882
PNG
(CHEMBL5087121)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(=O)OCC(=O)N(C)C)[C@@]([H])(CN1)C2 |r|
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TBA

Assay Description
Inhibition of SERT receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50584882
PNG
(CHEMBL5087121)
Show SMILES [H][C@@]12C[C@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(=O)OCC(=O)N(C)C)[C@@]([H])(CN1)C2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of muscarinic M1 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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TBA

Assay Description
Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50584884
PNG
(CHEMBL5075741)
Show SMILES [H][C@]12CN(C(C)=O)[C@]([H])(C[C@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C2 |r|
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TBA

Assay Description
Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50584885
PNG
(CHEMBL5079653)
Show SMILES [H][C@]12C[C@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C(=O)N2 |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50584886
PNG
(CHEMBL5090079)
Show SMILES [H][C@@]12CC([C@@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C2)S(C)(=O)=O |r|
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584893
PNG
(CHEMBL5083619)
Show SMILES N[C@@H]1C[C@H](CO)[C@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584896
PNG
(CHEMBL5087295)
Show SMILES [H][C@]12CN[C@]([H])(C1)[C@@H](C2)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584886
PNG
(CHEMBL5090079)
Show SMILES [H][C@@]12CC([C@@]([H])(C[C@@H]1c1ccc(cc1)-c1cc(cc3cc(ccc13)-c1ccc(cc1)C(F)(F)F)C(O)=O)C2)S(C)(=O)=O |r|
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dopamine D3 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50584898
PNG
(CHEMBL5094130)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
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TBA

Assay Description
Inhibition of KOR (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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TBA

Assay Description
Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584888
PNG
(CHEMBL5085145)
Show SMILES N[C@H]1C[C@@H](CO)[C@@H](C1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O |r|
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1.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543267
PNG
(CHEMBL4647020)
Show SMILES NCCCNC(=O)c1ccc(cc1)-c1cc(cc(c1)-c1cn(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C26H22F3N5O3/c27-26(28,29)21-6-8-22(9-7-21)34-15-23(32-33-34)19-12-18(13-20(14-19)25(36)37)16-2-4-17(5-3-16)24(35)31-11-1-10-30/h2-9,12-15H,1,10-11,30H2,(H,31,35)(H,36,37)
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1.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584898
PNG
(CHEMBL5094130)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50584883
PNG
(CHEMBL5074765)
Show SMILES [H][C@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@]([H])(CN1)C2 |r|
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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI: 10.7270/Q2611470
More data for this
Ligand-Target Pair
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