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Compile Data Set for Download or QSAR

Found 1307 hits with Last Name = 'ball' and Initial = 'rg'   
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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50314676
PNG
((4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2cc(F)ccc2n1)-n1nccn1
Show InChI InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50004167
PNG
((2R,3S)-3-(4-Chloro-phenyl)-2-((E)-2-chloro-vinyl)...)
Show SMILES CN1C2CCC1[C@@H](\C=C\Cl)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,THB:12:10:1:4.3,0:1:6.10.11:4.3|
Show InChI InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13?,14-,15+,16?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 3: 1327-1332 (1993)


Article DOI: 10.1016/S0960-894X(00)80341-8
BindingDB Entry DOI: 10.7270/Q2RJ4JZN
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50314681
PNG
((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(6-fl...)
Show SMILES Fc1ccc2nc(ncc2c1)N1CC2CC1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50258741
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50258741
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2997-3001 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.026
BindingDB Entry DOI: 10.7270/Q22J6BR1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50314681
PNG
((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(6-fl...)
Show SMILES Fc1ccc2nc(ncc2c1)N1CC2CC1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50369890
PNG
(CHEMBL1237140 | CHEMBL1788167)
Show SMILES CCCCC1(CCCC)N[C@@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50314677
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CC2CC(C1)N(C2)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021074
PNG
(CHEMBL3287628)
Show SMILES Clc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc3ccccc3c2)cc1Cl |r|
Show InChI InChI=1S/C24H24Cl2N2O/c25-20-12-9-16(13-21(20)26)15-27-22-7-3-4-8-23(22)28-24(29)19-11-10-17-5-1-2-6-18(17)14-19/h1-2,5-6,9-14,22-23,27H,3-4,7-8,15H2,(H,28,29)/t22-,23+/m0/s1
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0.815n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50004167
PNG
((2R,3S)-3-(4-Chloro-phenyl)-2-((E)-2-chloro-vinyl)...)
Show SMILES CN1C2CCC1[C@@H](\C=C\Cl)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,THB:12:10:1:4.3,0:1:6.10.11:4.3|
Show InChI InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13?,14-,15+,16?/m0/s1
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0.880n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding constant for [3H]dopamine uptake was calculated from the Cheng-Prusoff relationship


Bioorg Med Chem Lett 3: 1327-1332 (1993)


Article DOI: 10.1016/S0960-894X(00)80341-8
BindingDB Entry DOI: 10.7270/Q2RJ4JZN
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor in rat uterus


J Med Chem 33: 2321-3 (1990)


BindingDB Entry DOI: 10.7270/Q2F76D60
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50314677
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CC2CC(C1)N(C2)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50065229
PNG
(4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...)
Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC
Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to human GABA A receptor (alpha5-beta3-gamma2) stably expressed in L(tk-) cells.


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50314676
PNG
((4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2cc(F)ccc2n1)-n1nccn1
Show InChI InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50368134
PNG
(CHEMBL1790544)
Show SMILES CC[C@@H](C)[C@@H]1NC(=S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O |c:44,53|
Show InChI InChI=1S/C40H50N8O5S/c1-4-26(2)34-40(53)48-32(19-12-22-42-48)39(52)47-31(18-11-21-41-47)37(50)45(3)33(25-28-16-9-6-10-17-28)38(51)46-23-13-20-30(46)35(49)43-29(36(54)44-34)24-27-14-7-5-8-15-27/h5-10,14-17,21-22,26,29-34H,4,11-13,18-20,23-25H2,1-3H3,(H,43,49)(H,44,54)/t26-,29-,30+,31+,32-,33-,34+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor in rat uterus


J Med Chem 33: 2321-3 (1990)


BindingDB Entry DOI: 10.7270/Q2F76D60
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50258741
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2997-3001 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.026
BindingDB Entry DOI: 10.7270/Q22J6BR1
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50258741
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002827
PNG
(1-{3-(3-Hydroxy-propoxy)-2-propoxy-5-[(2S,5S)-5-(3...)
Show SMILES CCCOc1c(OCCCO)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H38O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,21-22,29H,6-12,17H2,1-5H3/t21-,22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50258742
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(naph...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ccc2ccccc2c1)-n1nccn1
Show InChI InChI=1S/C25H25N5O/c1-19-7-10-24(30-26-11-12-27-30)23(17-19)25(31)29-14-4-13-28(15-16-29)22-9-8-20-5-2-3-6-21(20)18-22/h2-3,5-12,17-18H,4,13-16H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2997-3001 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.026
BindingDB Entry DOI: 10.7270/Q22J6BR1
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50258742
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(naph...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ccc2ccccc2c1)-n1nccn1
Show InChI InChI=1S/C25H25N5O/c1-19-7-10-24(30-26-11-12-27-30)23(17-19)25(31)29-14-4-13-28(15-16-29)22-9-8-20-5-2-3-6-21(20)18-22/h2-3,5-12,17-18H,4,13-16H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor (unknown origin)


Bioorg Med Chem Lett 19: 2997-3001 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.026
BindingDB Entry DOI: 10.7270/Q22J6BR1
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50314677
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CC2CC(C1)N(C2)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002828
PNG
(1-{3-(3-Morpholin-4-yl-propoxy)-2-propoxy-5-[(2S,5...)
Show SMILES CCCOc1c(OCCCN2CCOCC2)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C32H45NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002827
PNG
(1-{3-(3-Hydroxy-propoxy)-2-propoxy-5-[(2S,5S)-5-(3...)
Show SMILES CCCOc1c(OCCCO)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H38O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,21-22,29H,6-12,17H2,1-5H3/t21-,22-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002824
PNG
((S)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22-,23-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021075
PNG
(CHEMBL3287629)
Show SMILES Fc1ccc2cc(ccc2c1)C(=O)N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C24H23Cl2FN2O/c25-20-10-5-15(11-21(20)26)14-28-22-3-1-2-4-23(22)29-24(30)18-7-6-17-13-19(27)9-8-16(17)12-18/h5-13,22-23,28H,1-4,14H2,(H,29,30)/t22-,23+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002826
PNG
(1-{3-(3-Imidazol-1-yl-propoxy)-2-propoxy-5-[(2S,5S...)
Show SMILES CCCOc1c(OCCCn2ccnc2)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C31H40N2O9S/c1-6-13-41-31-28(40-14-7-11-33-12-10-32-20-33)17-23(18-29(31)43(35,36)19-21(2)34)25-9-8-24(42-25)22-15-26(37-3)30(39-5)27(16-22)38-4/h10,12,15-18,20,24-25H,6-9,11,13-14,19H2,1-5H3/t24-,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50368130
PNG
(CHEMBL1790551)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C[C@@H](CN(C)C)C=NN2C(=O)[C@H]2CCC=NN2C1=O |c:48,57|
Show InChI InChI=1S/C43H57N9O6/c1-6-28(2)37-43(58)51-34(19-13-21-44-51)42(57)52-36(25-31(26-45-52)27-48(3)4)40(55)49(5)35(24-30-17-11-8-12-18-30)41(56)50-22-14-20-33(50)39(54)46-32(38(53)47-37)23-29-15-9-7-10-16-29/h7-12,15-18,21,26,28,31-37H,6,13-14,19-20,22-25,27H2,1-5H3,(H,46,54)(H,47,53)/t28-,31-,32-,33+,34-,35-,36+,37+/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor in rat uterus


J Med Chem 33: 2321-3 (1990)


BindingDB Entry DOI: 10.7270/Q2F76D60
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112233
PNG
(3-(4-Methoxy-phenyl)-1-methyl-5-(4-methyl-thiazol-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nc(C)cs2)c(=O)n(C)c1-c1ccncc1
Show InChI InChI=1S/C22H19N3O2S/c1-14-13-28-21(24-14)19-12-18(15-4-6-17(27-3)7-5-15)20(25(2)22(19)26)16-8-10-23-11-9-16/h4-13H,1-3H3
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3.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112224
PNG
(3-(4-Fluoro-phenyl)-1-methyl-5-(4-methyl-thiazol-2...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccc(F)cc2)c(-c2ccncc2)n(C)c1=O
Show InChI InChI=1S/C21H16FN3OS/c1-13-12-27-20(24-13)18-11-17(14-3-5-16(22)6-4-14)19(25(2)21(18)26)15-7-9-23-10-8-15/h3-12H,1-2H3
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3.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50314677
PNG
((5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(quin...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CC2CC(C1)N(C2)c1ncc2ccccc2n1)-n1nccn1
Show InChI InChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay


Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002825
PNG
((R)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22+,23+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002824
PNG
((S)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22-,23-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021090
PNG
(CHEMBL3287632)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H]1CCCC[C@H]1NCc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C22H24FN3O/c23-17-11-9-15(10-12-17)22(27)26-21-8-4-3-7-20(21)25-14-16-13-24-19-6-2-1-5-18(16)19/h1-2,5-6,9-13,20-21,24-25H,3-4,7-8,14H2,(H,26,27)/t20-,21-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021063
PNG
(CHEMBL3287613)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C22H24FN3O/c23-17-11-9-15(10-12-17)22(27)26-21-8-4-3-7-20(21)25-14-16-13-24-19-6-2-1-5-18(16)19/h1-2,5-6,9-13,20-21,24-25H,3-4,7-8,14H2,(H,26,27)/t20-,21+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112218
PNG
(3-(4-Methoxy-phenyl)-1-methyl-5-(4-methyl-thiazol-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nc(C)cs2)c(=O)n(C)c1-c1cccnc1
Show InChI InChI=1S/C22H19N3O2S/c1-14-13-28-21(24-14)19-11-18(15-6-8-17(27-3)9-7-15)20(25(2)22(19)26)16-5-4-10-23-12-16/h4-13H,1-3H3
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3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50065229
PNG
(4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...)
Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC
Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3
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4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112232
PNG
(5-(4-Methoxy-phenyl)-1-methyl-3-(4-methyl-thiazol-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nc(C)cs2)c(=O)n(C)c1-c1ccnnc1
Show InChI InChI=1S/C21H18N4O2S/c1-13-12-28-20(24-13)18-10-17(14-4-6-16(27-3)7-5-14)19(25(2)21(18)26)15-8-9-22-23-11-15/h4-12H,1-3H3
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4.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021109
PNG
(CHEMBL3287633)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H]1CCC[C@@H]1NCc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C21H22FN3O/c22-16-10-8-14(9-11-16)21(26)25-20-7-3-6-19(20)24-13-15-12-23-18-5-2-1-4-17(15)18/h1-2,4-5,8-12,19-20,23-24H,3,6-7,13H2,(H,25,26)/t19-,20+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021073
PNG
(CHEMBL3287627)
Show SMILES Fc1ccc(cc1F)C(=O)N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H20Cl2F2N2O/c21-14-7-5-12(9-15(14)22)11-25-18-3-1-2-4-19(18)26-20(27)13-6-8-16(23)17(24)10-13/h5-10,18-19,25H,1-4,11H2,(H,26,27)/t18-,19+/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112218
PNG
(3-(4-Methoxy-phenyl)-1-methyl-5-(4-methyl-thiazol-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nc(C)cs2)c(=O)n(C)c1-c1cccnc1
Show InChI InChI=1S/C22H19N3O2S/c1-14-13-28-21(24-14)19-11-18(15-6-8-17(27-3)9-7-15)20(25(2)22(19)26)16-5-4-10-23-12-16/h4-13H,1-3H3
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5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from human Gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 stably expressed in L(tk-) cells


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002825
PNG
((R)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22+,23+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50065229
PNG
(4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxyl...)
Show SMILES CCc1c([nH]cc2nc3cc(OC)c(OC)cc3c12)C(=O)OC
Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,18H,5H2,1-4H3
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5.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to human GABA A receptor (alpha1-beta3-gamma2) stably expressed in L(tk-) cells.


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112220
PNG
(3-(4-Methoxy-phenyl)-1-methyl-5-thiazol-2-yl-1H-[2...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nccs2)c(=O)n(C)c1-c1ccncc1
Show InChI InChI=1S/C21H17N3O2S/c1-24-19(15-7-9-22-10-8-15)17(14-3-5-16(26-2)6-4-14)13-18(21(24)25)20-23-11-12-27-20/h3-13H,1-2H3
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6.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112232
PNG
(5-(4-Methoxy-phenyl)-1-methyl-3-(4-methyl-thiazol-...)
Show SMILES COc1ccc(cc1)-c1cc(-c2nc(C)cs2)c(=O)n(C)c1-c1ccnnc1
Show InChI InChI=1S/C21H18N4O2S/c1-13-12-28-20(24-13)18-10-17(14-4-6-16(27-3)7-5-14)19(25(2)21(18)26)15-8-9-22-23-11-15/h4-12H,1-3H3
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6.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from human Gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 stably expressed in L(tk-) cells


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112237
PNG
(1'-Methyl-5'-(4-methyl-thiazol-2-yl)-1'H-[4,2';3',...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c(-c2ccncc2)n(C)c1=O
Show InChI InChI=1S/C20H16N4OS/c1-13-12-26-19(23-13)17-11-16(14-3-7-21-8-4-14)18(24(2)20(17)25)15-5-9-22-10-6-15/h3-12H,1-2H3
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6.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement of [3H]-Ro-15-1788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in...


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
Somatostatin receptor type 3


(Homo sapiens (Human))
BDBM50021064
PNG
(CHEMBL3287614)
Show SMILES Fc1ccc(cc1)C(=O)N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H21Cl2FN2O/c21-16-10-5-13(11-17(16)22)12-24-18-3-1-2-4-19(18)25-20(26)14-6-8-15(23)9-7-14/h5-11,18-19,24H,1-4,12H2,(H,25,26)/t18-,19+/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting


ACS Med Chem Lett 5: 690-5 (2014)


Article DOI: 10.1021/ml500079u
BindingDB Entry DOI: 10.7270/Q22N53V4
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50368132
PNG
(CHEMBL1790546)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O |c:44,53|
Show InChI InChI=1S/C40H50N8O6/c1-4-26(2)34-40(54)48-32(19-12-22-42-48)39(53)47-31(18-11-21-41-47)37(51)45(3)33(25-28-16-9-6-10-17-28)38(52)46-23-13-20-30(46)36(50)43-29(35(49)44-34)24-27-14-7-5-8-15-27/h5-10,14-17,21-22,26,29-34H,4,11-13,18-20,23-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29-,30+,31+,32-,33-,34+/m1/s1
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7.30n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity against oxytocin receptor in rat uterus


J Med Chem 33: 2321-3 (1990)


BindingDB Entry DOI: 10.7270/Q2F76D60
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50112224
PNG
(3-(4-Fluoro-phenyl)-1-methyl-5-(4-methyl-thiazol-2...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccc(F)cc2)c(-c2ccncc2)n(C)c1=O
Show InChI InChI=1S/C21H16FN3OS/c1-13-12-27-20(24-13)18-11-17(14-3-5-16(22)6-4-14)19(25(2)21(18)26)15-7-9-23-10-8-15/h3-12H,1-2H3
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8n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from human Gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 stably expressed in L(tk-) cells


J Med Chem 45: 1887-900 (2002)


BindingDB Entry DOI: 10.7270/Q2KP81HZ
More data for this
Ligand-Target Pair
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