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Compile Data Set for Download or QSAR

Found 3350 hits with Last Name = 'low' and Initial = 's'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM851
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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0.100 -58.0n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12218
PNG
((2R,3R,4R,5R)-N-benzyl-2,5-bis(benzyloxy)-3,4-dihy...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30+,31-,32-,33-,34-/m1/s1
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0.100 -58.0n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rhesus monkey plasma renin.


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM358
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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0.200 -56.3n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.200n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 23: 543-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.023
BindingDB Entry DOI: 10.7270/Q2639R2X
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2074-2078 (2017)


Article DOI: 10.1016/j.bmcl.2016.06.067
BindingDB Entry DOI: 10.7270/Q298894Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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0.400 -54.5n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50040237
PNG
(2-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f]...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12 |t:8|
Show InChI InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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0.490n/an/an/an/an/an/an/an/a



Astrazeneca AB

US Patent


Assay Description
The ability of test compounds to displace 3H-raclopride at the D2s receptor can be determined on membranes from D2s-transfected CHO cells (Bmax 13 pm...


US Patent US8653257 (2014)


BindingDB Entry DOI: 10.7270/Q2DR2T69
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025937
PNG
(CHEMBL3144417 | CHEMBL50944 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C44H62N8O8/c1-4-60-44(59)52-36(23-31-18-12-7-13-19-31)42(57)51-37(24-32-26-46-27-47-32)43(58)49-33(21-29-14-8-5-9-15-29)38(53)25-39(54)48-35(20-28(2)3)41(56)50-34(40(45)55)22-30-16-10-6-11-17-30/h6-7,10-13,16-19,26-29,33-38,53H,4-5,8-9,14-15,20-25H2,1-3H3,(H2,45,55)(H,46,47)(H,48,54)(H,49,58)(H,50,56)(H,51,57)(H,52,59)
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0.520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188823
PNG
(3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-y...)
Show SMILES COc1ccc(cc1)-c1ccc2c(c1)occ(-c1ccc(nc1)N1CCC(C1)N(C)C)c2=O
Show InChI InChI=1S/C27H27N3O3/c1-29(2)21-12-13-30(16-21)26-11-7-20(15-28-26)24-17-33-25-14-19(6-10-23(25)27(24)31)18-4-8-22(32-3)9-5-18/h4-11,14-15,17,21H,12-13,16H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MCH1R


Bioorg Med Chem Lett 16: 4237-42 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.075
BindingDB Entry DOI: 10.7270/Q2N29XRN
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077035
PNG
(1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...)
Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50241119
PNG
(7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3H-benzoo...)
Show SMILES O=c1[nH]c2cccc(N3CCN(Cc4cccc(c4)-c4ccccc4)CC3)c2o1
Show InChI InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
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0.600n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 23: 543-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.023
BindingDB Entry DOI: 10.7270/Q2639R2X
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50190927
PNG
(CHEMBL214513 | N-((S)-1-((R)-3-(4,4-dimethylcycloh...)
Show SMILES CCc1ccc(cc1)-c1ccc(s1)C(=O)N(C)[C@H]1CCN(C1)C(=O)N1CC[C@H](C1)NC1CCC(C)(C)CC1
Show InChI InChI=1S/C31H44N4O2S/c1-5-22-6-8-23(9-7-22)27-10-11-28(38-27)29(36)33(4)26-15-19-35(21-26)30(37)34-18-14-25(20-34)32-24-12-16-31(2,3)17-13-24/h6-11,24-26,32H,5,12-21H2,1-4H3/t25-,26+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1 by competitive binding assay


Bioorg Med Chem Lett 16: 4922-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.049
BindingDB Entry DOI: 10.7270/Q2TM7BX5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM141314
PNG
(US8653257, 2-Chloro-11-piperazin-1-yl-dibenzo[b,f]...)
Show SMILES Clc1ccc2Sc3ccccc3N=C(N3CCNCC3)c2c1 |t:13|
Show InChI InChI=1S/C17H16ClN3S/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
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0.700n/an/an/an/an/an/an/an/a



Astrazeneca AB

US Patent


Assay Description
The ability of test compounds to displace 3H-raclopride at the D2s receptor can be determined on membranes from D2s-transfected CHO cells (Bmax 13 pm...


US Patent US8653257 (2014)


BindingDB Entry DOI: 10.7270/Q2DR2T69
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406692
PNG
(CHEMBL2112249)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C42H54N8O6/c1-3-26(2)36-42(56)50-19-9-7-14-35(50)41(55)49-18-8-6-13-33(49)39(53)46-32(23-30-24-43-25-44-30)40(54)48-20-10-15-34(48)38(52)45-31(37(51)47-36)22-27-16-17-28-11-4-5-12-29(28)21-27/h4-5,11-12,16-17,21,24-26,31-36H,3,6-10,13-15,18-20,22-23H2,1-2H3,(H,43,44)(H,45,52)(H,46,53)(H,47,51)/t26-,31+,32+,33-,34-,35+,36-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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0.710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077035
PNG
(1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...)
Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2
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0.860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025945
PNG
(CHEMBL3144416 | CHEMBL557742 | {1-[1-{3-[1-(1-Carb...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C46H66N8O8/c1-29(2)21-36(42(58)52-35(41(47)57)23-31-17-11-7-12-18-31)50-40(56)26-39(55)34(22-30-15-9-6-10-16-30)51-44(60)38(25-33-27-48-28-49-33)53-43(59)37(24-32-19-13-8-14-20-32)54-45(61)62-46(3,4)5/h7-8,11-14,17-20,27-30,34-39,55H,6,9-10,15-16,21-26H2,1-5H3,(H2,47,57)(H,48,49)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)
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0.880n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12214
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)CC)C(=O)NC)C(=O)NC |r|
Show InChI InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21?,22?,25-,26-,27+,28+,29+,30+/m0/s1
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0.900 -52.5n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50190919
PNG
(CHEMBL386454 | N-((S)-1-((R)-3-(4,4-dimethylcycloh...)
Show SMILES COc1ccc(cc1)-c1ccc(s1)C(=O)N(C)[C@H]1CCN(C1)C(=O)N1CC[C@H](C1)NC1CCC(C)(C)CC1
Show InChI InChI=1S/C30H42N4O3S/c1-30(2)15-11-22(12-16-30)31-23-13-17-33(19-23)29(36)34-18-14-24(20-34)32(3)28(35)27-10-9-26(38-27)21-5-7-25(37-4)8-6-21/h5-10,22-24,31H,11-20H2,1-4H3/t23-,24+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1 by competitive binding assay


Bioorg Med Chem Lett 16: 4922-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.049
BindingDB Entry DOI: 10.7270/Q2TM7BX5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12222
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccn1)C(=O)NCc1ccccn1 |r|
Show InChI InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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0.920 -52.4n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168622
PNG
((S)-3-{[5-(4-Ethyl-phenyl)-thiophene-2-carbonyl]-m...)
Show SMILES CCc1ccc(cc1)-c1ccc(s1)C(=O)N(C)[C@H]1CCN(C1)C(=O)N(C)[C@@H]1CCN(C)C1
Show InChI InChI=1S/C25H34N4O2S/c1-5-18-6-8-19(9-7-18)22-10-11-23(32-22)24(30)27(3)21-13-15-29(17-21)25(31)28(4)20-12-14-26(2)16-20/h6-11,20-21H,5,12-17H2,1-4H3/t20-,21+/m1/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independ...


Bioorg Med Chem Lett 15: 3439-45 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.015
BindingDB Entry DOI: 10.7270/Q2T72H0F
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50168624
PNG
((S)-3-{[5-(2-Chloro-4-methyl-phenyl)-thiophene-2-c...)
Show SMILES CN([C@@H]1CCN(C)C1)C(=O)N1CC[C@@H](C1)N(C)C(=O)c1ccc(s1)-c1ccc(C)cc1Cl
Show InChI InChI=1S/C24H31ClN4O2S/c1-16-5-6-19(20(25)13-16)21-7-8-22(32-21)23(30)27(3)18-10-12-29(15-18)24(31)28(4)17-9-11-26(2)14-17/h5-8,13,17-18H,9-12,14-15H2,1-4H3/t17-,18+/m1/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independ...


Bioorg Med Chem Lett 15: 3439-45 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.015
BindingDB Entry DOI: 10.7270/Q2T72H0F
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50206687
PNG
((S)-3-(6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimi...)
Show SMILES CN([C@H]1CCN(C1)C1CCC1)C(=O)N1CC[C@@H](C1)n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN5O2S/c1-29(20-9-11-30(14-20)19-3-2-4-19)26(34)31-12-10-21(15-31)32-16-28-22-13-23(35-24(22)25(32)33)17-5-7-18(27)8-6-17/h5-8,13,16,19-21H,2-4,9-12,14-15H2,1H3/t20-,21-/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MCHR1


Bioorg Med Chem Lett 17: 2535-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.012
BindingDB Entry DOI: 10.7270/Q23778CV
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077041
PNG
(1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...)
Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189587
PNG
((S)-6-(4-chlorophenyl)-2-(6-(3-(dimethylamino)pyrr...)
Show SMILES CN(C)[C@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN5O/c1-29(2)22-11-12-30(16-22)24-10-8-21(15-27-24)31-25(32)23-9-5-18(13-19(23)14-28-31)17-3-6-20(26)7-4-17/h3-10,13-15,22H,11-12,16H2,1-2H3/t22-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189584
PNG
((R)-6-(4-chlorophenyl)-2-(6-(3-(dimethylamino)pyrr...)
Show SMILES CN(C)[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN5O/c1-29(2)22-11-12-30(16-22)24-10-8-21(15-27-24)31-25(32)23-9-5-18(13-19(23)14-28-31)17-3-6-20(26)7-4-17/h3-10,13-15,22H,11-12,16H2,1-2H3/t22-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM141315
PNG
(US8653257, 2-Fluoro-11-(4-methyl-piperazin-1-yl)-d...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(F)cc12 |t:8|
Show InChI InChI=1S/C18H18FN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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US Patent
1.10n/an/an/an/an/an/an/an/a



Astrazeneca AB

US Patent


Assay Description
The ability of test compounds to displace 3H-raclopride at the D2s receptor can be determined on membranes from D2s-transfected CHO cells (Bmax 13 pm...


US Patent US8653257 (2014)


BindingDB Entry DOI: 10.7270/Q2DR2T69
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025941
PNG
(CHEMBL3144415 | CHEMBL50966 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C45H64N8O8/c1-28(2)20-36(42(57)51-35(41(46)56)22-31-16-10-6-11-17-31)49-40(55)25-39(54)34(21-30-14-8-5-9-15-30)50-44(59)38(24-33-26-47-27-48-33)52-43(58)37(53-45(60)61-29(3)4)23-32-18-12-7-13-19-32/h6-7,10-13,16-19,26-30,34-39,54H,5,8-9,14-15,20-25H2,1-4H3,(H2,46,56)(H,47,48)(H,49,55)(H,50,59)(H,51,57)(H,52,58)(H,53,60)
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 28: 1779-90 (1986)


BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM848
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
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1.20 -51.8n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxytocin receptor


(RAT)
BDBM50077041
PNG
(1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...)
Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189581
PNG
((S)-6-(4-chlorophenyl)-2-(6-(3-(methylamino)pyrrol...)
Show SMILES CN[C@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM81894
PNG
(Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O |c:55|
Show InChI InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidney medulla (AVP-V2) receptor


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM81894
PNG
(Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O |c:55|
Show InChI InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189592
PNG
((R)-2-(4-methoxyphenyl)-6-(6-(3-(methylamino)pyrro...)
Show SMILES CN[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(sc2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C23H23N5O2S/c1-24-17-9-10-27(14-17)21-8-5-18(13-25-21)28-23(29)22-16(12-26-28)11-20(31-22)15-3-6-19(30-2)7-4-15/h3-8,11-13,17,24H,9-10,14H2,1-2H3/t17-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12217
PNG
((2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(...)
Show SMILES O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
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1.40 -51.4n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188825
PNG
((S)-7-(4-chlorophenyl)-3-(6-(3-(dimethylamino)pyrr...)
Show SMILES CN(C)[C@H]1CCN(C1)c1ccc(cn1)-c1coc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClN3O2/c1-29(2)21-11-12-30(15-21)25-10-6-19(14-28-25)23-16-32-24-13-18(5-9-22(24)26(23)31)17-3-7-20(27)8-4-17/h3-10,13-14,16,21H,11-12,15H2,1-2H3/t21-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MCH1R


Bioorg Med Chem Lett 16: 4237-42 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.075
BindingDB Entry DOI: 10.7270/Q2N29XRN
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077037
PNG
(1-(1-{2-[4-(2-Morpholin-4-yl-ethoxy)-2-(2,2,2-trif...)
Show SMILES FC(F)(F)COc1cc(OCCN2CCOCC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C29H34F3N3O6/c30-29(31,32)20-41-26-18-24(39-16-13-33-11-14-38-15-12-33)6-5-21(26)17-27(36)34-9-7-23(8-10-34)35-25-4-2-1-3-22(25)19-40-28(35)37/h1-6,18,23H,7-17,19-20H2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50332377
PNG
(9-Amino-2-cyclobutyl-5-(pyrimidin-5-yl)-2,3-dihydr...)
Show SMILES Nc1c2c(cn(C3CCC3)c2=O)[nH]c2c(cccc12)-c1cncnc1
Show InChI InChI=1S/C19H17N5O/c20-17-14-6-2-5-13(11-7-21-10-22-8-11)18(14)23-15-9-24(12-3-1-4-12)19(25)16(15)17/h2,5-10,12,23H,1,3-4,20H2
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1.5n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 18: 8374-82 (2010)


Article DOI: 10.1016/j.bmc.2010.09.058
BindingDB Entry DOI: 10.7270/Q2FB536X
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189589
PNG
((R)-6-(4-chlorophenyl)-2-(6-(3-(methylamino)pyrrol...)
Show SMILES CN[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50190948
PNG
(CHEMBL442064 | N-((S)-1-((R)-3-(4,4-dimethylcycloh...)
Show SMILES CN([C@H]1CCN(C1)C(=O)N1CC[C@H](C1)NC1CCC(C)(C)CC1)C(=O)c1ccc(s1)-c1ccc(C)cc1
Show InChI InChI=1S/C30H42N4O2S/c1-21-5-7-22(8-6-21)26-9-10-27(37-26)28(35)32(4)25-14-18-34(20-25)29(36)33-17-13-24(19-33)31-23-11-15-30(2,3)16-12-23/h5-10,23-25,31H,11-20H2,1-4H3/t24-,25+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1 by competitive binding assay


Bioorg Med Chem Lett 16: 4922-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.049
BindingDB Entry DOI: 10.7270/Q2TM7BX5
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189582
PNG
((S)-6-(4-chlorophenyl)-2-(6-(3-(pyrrolidin-1-ylami...)
Show SMILES Clc1ccc(cc1)-c1ccc2c(cnn(-c3ccc(nc3)N3CC[C@@H](C3)NN3CCCC3)c2=O)c1
Show InChI InChI=1S/C27H27ClN6O/c28-22-6-3-19(4-7-22)20-5-9-25-21(15-20)16-30-34(27(25)35)24-8-10-26(29-17-24)32-14-11-23(18-32)31-33-12-1-2-13-33/h3-10,15-17,23,31H,1-2,11-14,18H2/t23-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188826
PNG
((R)-7-(4-chlorophenyl)-3-(6-(3-(dimethylamino)pyrr...)
Show SMILES CN(C)[C@@H]1CCN(C1)c1ccc(cn1)-c1coc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24ClN3O2/c1-29(2)21-11-12-30(15-21)25-10-6-19(14-28-25)23-16-32-24-13-18(5-9-22(24)26(23)31)17-3-7-20(27)8-4-17/h3-10,13-14,16,21H,11-12,15H2,1-2H3/t21-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MCH1R


Bioorg Med Chem Lett 16: 4237-42 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.075
BindingDB Entry DOI: 10.7270/Q2N29XRN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50160730
PNG
(3-{(S)-Methyl-[5-(4-trifluoromethyl-phenyl)-thioph...)
Show SMILES CN([C@@H]1CCN(C1)C1CCC(C)(C)CC1)C(=O)N1CCC(C1)N(C)C(=O)c1ccc(s1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H41F3N4O2S/c1-30(2)15-11-23(12-16-30)37-17-13-25(19-37)36(4)29(40)38-18-14-24(20-38)35(3)28(39)27-10-9-26(41-27)21-5-7-22(8-6-21)31(32,33)34/h5-10,23-25H,11-20H2,1-4H3/t24?,25-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells


Bioorg Med Chem Lett 15: 999-1004 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.036
BindingDB Entry DOI: 10.7270/Q21R6R9X
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189579
PNG
((S)-6-(4-chlorophenyl)-2-(6-(3-(ethylamino)pyrroli...)
Show SMILES CCN[C@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(ccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN5O/c1-2-27-21-11-12-30(16-21)24-10-8-22(15-28-24)31-25(32)23-9-5-18(13-19(23)14-29-31)17-3-6-20(26)7-4-17/h3-10,13-15,21,27H,2,11-12,16H2,1H3/t21-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50189578
PNG
((R)-2-(4-chlorophenyl)-6-(6-(3-(methylamino)pyrrol...)
Show SMILES CN[C@@H]1CCN(C1)c1ccc(cn1)-n1ncc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClN5OS/c1-24-17-8-9-27(13-17)20-7-6-18(12-25-20)28-22(29)21-15(11-26-28)10-19(30-21)14-2-4-16(23)5-3-14/h2-7,10-12,17,24H,8-9,13H2,1H3/t17-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells


J Med Chem 49: 3753-6 (2006)


Article DOI: 10.1021/jm051263c
BindingDB Entry DOI: 10.7270/Q2Z037SN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50190943
PNG
(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-((S)-1-(...)
Show SMILES CN([C@H]1CCN(C1)C(=O)N1CC[C@H](C1)NC1CCC(C)(C)CC1)C(=O)c1ccc(s1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C31H42N4O4S/c1-31(2)12-8-22(9-13-31)32-23-10-14-34(19-23)30(37)35-15-11-24(20-35)33(3)29(36)28-7-6-27(40-28)21-4-5-25-26(18-21)39-17-16-38-25/h4-7,18,22-24,32H,8-17,19-20H2,1-3H3/t23-,24+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1 by competitive binding assay


Bioorg Med Chem Lett 16: 4922-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.049
BindingDB Entry DOI: 10.7270/Q2TM7BX5
More data for this
Ligand-Target Pair
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