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Compile Data Set for Download or QSAR

Found 4555 hits with Last Name = 'mai' and Initial = 'a'   
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
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in Han/Wistar rat brain using Suc-Gly-Pro-AMC substrate incubated for 60 mins


J Med Chem 59: 4221-34 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89FBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Sus scrofa)
BDBM50051495
PNG
((S)-2-[(S)-2-(2-Hydroxy-acetyl)-pyrrolidine-1-carb...)
Show SMILES OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)/t15-,16-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of poricne brain POP in expressed in Escherichia coli TOP10 competent cells pre-incubated for 2 hrs before Z-Gly-Pro-AMC substrate additio...


J Med Chem 59: 4221-34 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89FBB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50144508
PNG
(4-Methyl-1-(5-phenyl-pentyl)-piperidine | CHEMBL30...)
Show SMILES CC1CCN(CCCCCc2ccccc2)CC1
Show InChI InChI=1S/C17H27N/c1-16-11-14-18(15-12-16)13-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
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0.0700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255850
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1
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0.0858n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0890n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50144518
PNG
(1-(5,5-Diphenyl-pentyl)-4-methyl-piperidine | CHEM...)
Show SMILES CC1CCN(CCCCC(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C23H31N/c1-20-15-18-24(19-16-20)17-9-8-14-23(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,20,23H,8-9,14-19H2,1H3
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0.0900n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255899
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-3...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50435127
PNG
(CHEMBL2392022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:130.133,116.125,100.108,84.95,60.71,49.51,30.39,8.17,2.2,138.142,139.145,156.160,176.180,wD:125.129,108.116,95.99,72.84,54.58,41.47,20.28,4.4,145.149,167.171,187.191,(61.16,-21.04,;61.16,-19.5,;62.5,-18.73,;63.84,-19.5,;62.5,-17.19,;61.16,-16.42,;59.83,-17.19,;59.83,-18.73,;58.5,-16.42,;58.5,-14.88,;59.83,-14.11,;61.16,-14.88,;62.5,-14.11,;62.5,-12.57,;63.83,-11.8,;61.16,-11.8,;59.83,-12.57,;57.16,-17.19,;55.83,-16.42,;55.83,-14.88,;54.5,-17.19,;54.5,-18.73,;55.83,-19.5,;57.24,-18.87,;58.27,-20.01,;57.5,-21.34,;55.99,-21.02,;53.17,-16.42,;51.83,-17.19,;51.83,-18.73,;50.5,-16.42,;50.5,-14.88,;51.83,-14.11,;51.83,-12.57,;53.17,-11.8,;53.17,-10.26,;51.83,-9.49,;54.5,-9.49,;49.16,-17.19,;47.83,-16.42,;47.83,-14.88,;46.5,-17.19,;46.49,-18.73,;47.62,-19.78,;47.26,-21.28,;49.09,-19.34,;45.17,-16.42,;43.83,-17.19,;43.83,-18.73,;42.49,-16.42,;42.49,-14.88,;41.16,-17.19,;39.83,-16.42,;39.83,-14.88,;38.49,-17.19,;38.49,-18.73,;39.83,-19.5,;37.16,-16.42,;35.83,-17.19,;35.83,-18.73,;34.49,-16.42,;34.49,-14.88,;35.83,-14.11,;37.16,-14.88,;38.49,-14.11,;38.49,-12.57,;39.83,-11.8,;37.16,-11.8,;35.83,-12.57,;33.16,-17.19,;31.83,-16.42,;31.83,-14.88,;30.49,-17.19,;30.49,-18.73,;31.83,-19.5,;33.15,-18.73,;34.49,-19.5,;34.49,-21.03,;35.83,-21.8,;33.15,-21.8,;31.83,-21.03,;29.15,-16.42,;27.83,-17.19,;27.83,-18.73,;26.49,-16.42,;26.49,-14.88,;27.83,-14.11,;27.83,-12.57,;29.15,-11.8,;29.15,-10.26,;27.83,-9.49,;30.49,-9.49,;25.16,-17.19,;23.83,-16.42,;23.83,-14.88,;22.49,-17.19,;22.49,-18.73,;21.15,-16.42,;19.82,-17.19,;19.82,-18.73,;18.49,-16.42,;18.49,-14.88,;19.73,-13.96,;19.56,-12.43,;21.14,-14.58,;17.16,-17.19,;15.82,-16.42,;15.82,-14.88,;14.49,-17.19,;14.49,-18.73,;15.82,-19.5,;17.16,-18.73,;15.82,-21.04,;13.15,-16.42,;11.82,-17.19,;11.82,-18.73,;10.49,-16.42,;10.49,-14.88,;11.82,-14.11,;11.82,-12.57,;10.49,-11.8,;13.15,-11.8,;9.16,-17.19,;7.82,-16.42,;7.82,-14.88,;6.48,-17.19,;6.48,-18.73,;5.15,-16.42,;3.81,-17.19,;3.81,-18.73,;2.44,-16.49,;2.43,-14.94,;.78,-14.69,;.03,-16.2,;1.22,-17.37,;63.84,-16.42,;63.84,-14.88,;65.17,-17.19,;66.5,-16.42,;66.5,-14.88,;65.17,-14.11,;67.84,-14.11,;67.84,-17.19,;67.84,-18.73,;69.17,-16.42,;70.5,-17.19,;70.5,-18.73,;71.84,-19.5,;71.84,-21.04,;73.17,-21.81,;73.17,-23.35,;71.84,-24.12,;74.5,-24.12,;71.84,-16.42,;71.84,-14.88,;73.17,-17.19,;74.5,-16.42,;74.5,-14.88,;75.84,-14.11,;75.84,-12.57,;77.17,-11.8,;77.17,-10.26,;75.84,-9.49,;78.5,-9.49,;75.84,-17.19,;75.84,-18.73,;77.17,-16.42,;78.5,-17.19,;78.5,-18.73,;79.84,-19.5,;79.84,-21.04,;78.5,-21.81,;81.17,-21.81,;79.84,-16.42,;79.84,-14.88,;81.17,-17.19,;82.5,-16.42,;82.5,-14.88,;83.84,-14.11,;83.84,-12.57,;85.18,-11.8,;85.18,-10.26,;83.84,-9.49,;86.51,-9.49,;83.84,-17.19,;83.84,-18.73,;85.18,-16.42,;86.51,-17.19,;86.51,-18.73,;87.84,-19.5,;89.17,-18.73,;90.5,-19.5,;90.5,-21.03,;91.84,-21.8,;89.17,-21.8,;87.84,-21.03,;87.84,-16.42,;89.17,-17.19,;87.84,-14.88,)|
Show InChI InChI=1S/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50144512
PNG
(1-(5,5-Diphenyl-pent-4-enyl)-4-methyl-piperidine |...)
Show SMILES [#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]\[#6]=[#6](/c2ccccc2)-c2ccccc2)-[#6]-[#6]-1
Show InChI InChI=1S/C23H29N/c1-20-15-18-24(19-16-20)17-9-8-14-23(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-14,20H,8-9,15-19H2,1H3
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0.130n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50361993
PNG
(CHEMBL1939700)
Show SMILES FCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C20H21F2NO/c21-13-19-17-3-1-2-4-18(17)20(24-19)9-11-23(12-10-20)14-15-5-7-16(22)8-6-15/h1-8,19H,9-14H2
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0.140n/an/an/an/an/an/an/an/a



Institute of Radiopharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting


Bioorg Med Chem 20: 257-69 (2011)


Article DOI: 10.1016/j.bmc.2011.11.002
BindingDB Entry DOI: 10.7270/Q2NG4R2V
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255901
PNG
(1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(met...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C28H37N3O2S/c1-28(17-8-4-3-5-9-18-28)30-19-15-23(16-20-30)31-26-14-7-6-13-25(26)29-27(31)22-11-10-12-24(21-22)34(2,32)33/h6-7,10-14,21,23H,3-5,8-9,15-20H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM85035
PNG
(CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O |r|
Show InChI InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041259
PNG
(CHEMBL19355 | Phenethyl-(5-phenyl-pentyl)-amine)
Show SMILES C(CCNCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C19H25N/c1-4-10-18(11-5-1)12-8-3-9-16-20-17-15-19-13-6-2-7-14-19/h1-2,4-7,10-11,13-14,20H,3,8-9,12,15-17H2
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0.170n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041259
PNG
(CHEMBL19355 | Phenethyl-(5-phenyl-pentyl)-amine)
Show SMILES C(CCNCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C19H25N/c1-4-10-18(11-5-1)12-8-3-9-16-20-17-15-19-13-6-2-7-14-19/h1-2,4-7,10-11,13-14,20H,3,8-9,12,15-17H2
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0.170n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255135
PNG
(1-(3-{1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-1H-...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(CN)c1
Show InChI InChI=1S/C28H38N4/c1-28(16-7-3-2-4-8-17-28)31-18-14-24(15-19-31)32-26-13-6-5-12-25(26)30-27(32)23-11-9-10-22(20-23)21-29/h5-6,9-13,20,24H,2-4,7-8,14-19,21,29H2,1H3
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0.180n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041268
PNG
(Benzyl-methyl-(5-phenyl-pentyl)-amine | CHEMBL1931...)
Show SMILES CN(CCCCCc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C19H25N/c1-20(17-19-14-7-3-8-15-19)16-10-4-9-13-18-11-5-2-6-12-18/h2-3,5-8,11-12,14-15H,4,9-10,13,16-17H2,1H3
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0.190n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.200n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Tested for binding affinity against dopamine receptor D2


J Med Chem 36: 2519-25 (1993)


BindingDB Entry DOI: 10.7270/Q2QF8RZ9
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255898
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-1...)
Show SMILES CN1CCC[C@H](C1)c1nc2ccccc2n1C1CCN(CC1)C1(C)CCCCCCC1 |r|
Show InChI InChI=1S/C27H42N4/c1-27(16-8-4-3-5-9-17-27)30-19-14-23(15-20-30)31-25-13-7-6-12-24(25)28-26(31)22-11-10-18-29(2)21-22/h6-7,12-13,22-23H,3-5,8-11,14-21H2,1-2H3/t22-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156454
PNG
(CHEMBL264100 | des-Arg10-Kallidin)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255953
PNG
(2-(3-Chloro-4-fluorophenyl)-1-[1-(1-methylcyclooct...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H33ClFN3/c1-27(15-7-3-2-4-8-16-27)31-17-13-21(14-18-31)32-25-10-6-5-9-24(25)30-26(32)20-11-12-23(29)22(28)19-20/h5-6,9-12,19,21H,2-4,7-8,13-18H2,1H3
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0.220n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255900
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-1...)
Show SMILES CN1CCC[C@@H](C1)c1nc2ccccc2n1C1CCN(CC1)C1(C)CCCCCCC1 |r|
Show InChI InChI=1S/C27H42N4/c1-27(16-8-4-3-5-9-17-27)30-19-14-23(15-20-30)31-25-13-7-6-12-24(25)28-26(31)22-11-10-18-29(2)21-22/h6-7,12-13,22-23H,3-5,8-11,14-21H2,1-2H3/t22-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041246
PNG
(CHEMBL19544 | Methyl-phenethyl-(5-phenyl-pentyl)-a...)
Show SMILES CN(CCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-21(18-16-20-14-7-3-8-15-20)17-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15H,4,9-10,13,16-18H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041246
PNG
(CHEMBL19544 | Methyl-phenethyl-(5-phenyl-pentyl)-a...)
Show SMILES CN(CCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-21(18-16-20-14-7-3-8-15-20)17-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15H,4,9-10,13,16-18H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041277
PNG
((5-Cyclohexyl-pentyl)-dimethyl-amine | CHEMBL20036)
Show SMILES CN(C)CCCCCC1CCCCC1
Show InChI InChI=1S/C13H27N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h13H,3-12H2,1-2H3
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0.260n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041257
PNG
((5-Phenyl-pentyl)-(3-phenyl-propyl)-amine | CHEMBL...)
Show SMILES C(CCNCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-4-11-19(12-5-1)15-8-3-9-17-21-18-10-16-20-13-6-2-7-14-20/h1-2,4-7,11-14,21H,3,8-10,15-18H2
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0.280n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041275
PNG
(CHEMBL20348 | Methyl-(5-phenyl-pentyl)-propyl-amin...)
Show SMILES CCCN(C)CCCCCc1ccccc1
Show InChI InChI=1S/C15H25N/c1-3-13-16(2)14-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3
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0.290n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255134
PNG
(2-(3-{1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-1H-...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(OCCO)c1
Show InChI InChI=1S/C29H39N3O2/c1-29(16-7-3-2-4-8-17-29)31-18-14-24(15-19-31)32-27-13-6-5-12-26(27)30-28(32)23-10-9-11-25(22-23)34-21-20-33/h5-6,9-13,22,24,33H,2-4,7-8,14-21H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041243
PNG
(Benzyl-(5-phenyl-pentyl)-amine | CHEMBL19315)
Show SMILES C(CCNCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C18H23N/c1-4-10-17(11-5-1)12-8-3-9-15-19-16-18-13-6-2-7-14-18/h1-2,4-7,10-11,13-14,19H,3,8-9,12,15-16H2
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0.320n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-3-PPP labelled sigma sites


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Bos taurus)
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in bovine serum using Z-Gly-Pro-NH-Mec fluorimetric substrate


J Med Chem 59: 4221-34 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89FBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041255
PNG
(CHEMBL19637 | Methyl-(5-phenyl-pentyl)-(3-phenyl-p...)
Show SMILES CN(CCCCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-22(19-11-17-21-14-7-3-8-15-21)18-10-4-9-16-20-12-5-2-6-13-20/h2-3,5-8,12-15H,4,9-11,16-19H2,1H3
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0.380n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346474
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50039200
PNG
((4-Phenyl-butyl)-(5-phenyl-pentyl)-amine | CHEMBL2...)
Show SMILES C(CCNCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-4-12-20(13-5-1)16-8-3-10-18-22-19-11-9-17-21-14-6-2-7-15-21/h1-2,4-7,12-15,22H,3,8-11,16-19H2
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0.480n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50144511
PNG
((5,5-Diphenyl-pentyl)-methyl-phenethyl-amine | CHE...)
Show SMILES CN(CCCCC(c1ccccc1)c1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C26H31N/c1-27(22-20-23-13-5-2-6-14-23)21-12-11-19-26(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,26H,11-12,19-22H2,1H3
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0.480n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041251
PNG
(1-(5-Phenyl-pentyl)-piperidine | CHEMBL20188)
Show SMILES C(CCN1CCCCC1)CCc1ccccc1
Show InChI InChI=1S/C16H25N/c1-4-10-16(11-5-1)12-6-2-7-13-17-14-8-3-9-15-17/h1,4-5,10-11H,2-3,6-9,12-15H2
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0.480n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50041266
PNG
(((S)-1-Methyl-2-phenyl-ethyl)-(5-phenyl-pentyl)-am...)
Show SMILES C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-18(17-20-14-7-3-8-15-20)21-16-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15,18,21H,4,9-10,13,16-17H2,1H3/t18-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligand


J Med Chem 37: 1214-9 (1994)


BindingDB Entry DOI: 10.7270/Q29P30QV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255955
PNG
(2-(1-Benzofuran-2-yl)-1-[1-(1-methylcyclooctyl)pip...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cc2ccccc2o1
Show InChI InChI=1S/C29H35N3O/c1-29(17-9-3-2-4-10-18-29)31-19-15-23(16-20-31)32-25-13-7-6-12-24(25)30-28(32)27-21-22-11-5-8-14-26(22)33-27/h5-8,11-14,21,23H,2-4,9-10,15-20H2,1H3
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0.530n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50255899
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-3...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHOK1 cells by [35S]GTPgammaS binding


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50334158
PNG
(1'-benzyl-3-(2-fluoroethyl)-3H-spiro[[2]benzofuran...)
Show SMILES FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2
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0.590n/an/an/an/an/an/an/an/a



Institute of Radiopharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting


Bioorg Med Chem 20: 257-69 (2011)


Article DOI: 10.1016/j.bmc.2011.11.002
BindingDB Entry DOI: 10.7270/Q2NG4R2V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]-OH-DPAT displacement.


J Med Chem 32: 1921-6 (1989)


BindingDB Entry DOI: 10.7270/Q2J67FWB
More data for this
Ligand-Target Pair
Monoamine oxidase


(Bos taurus)
BDBM50361606
PNG
(CHEMBL1939851)
Show SMILES CCn1ccc(c1)N1C[C@H](COC)OC1=O |r|
Show InChI InChI=1S/C11H16N2O3/c1-3-12-5-4-9(6-12)13-7-10(8-15-2)16-11(13)14/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method


J Med Chem 54: 8228-32 (2011)


Article DOI: 10.1021/jm201011x
BindingDB Entry DOI: 10.7270/Q2GX4C1S
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50255956
PNG
(1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(tri...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H34F3N3/c1-27(16-7-3-2-4-8-17-27)33-18-14-23(15-19-33)34-25-13-6-5-12-24(25)32-26(34)21-10-9-11-22(20-21)28(29,30)31/h5-6,9-13,20,23H,2-4,7-8,14-19H2,1H3
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0.630n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells


J Med Chem 52: 610-25 (2009)


Article DOI: 10.1021/jm7012979
BindingDB Entry DOI: 10.7270/Q29K4C5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50144513
PNG
((5,5-Diphenyl-pentyl)-phenethyl-amine | CHEMBL3032...)
Show SMILES C(CCC(c1ccccc1)c1ccccc1)CNCCc1ccccc1
Show InChI InChI=1S/C25H29N/c1-4-12-22(13-5-1)19-21-26-20-11-10-18-25(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21H2
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0.660n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 14: 2217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.018
BindingDB Entry DOI: 10.7270/Q2R210T8
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universit£t Freiburg

Curated by ChEMBL


Assay Description
Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes


J Med Chem 44: 2814-26 (2001)


BindingDB Entry DOI: 10.7270/Q2SN09NJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50108664
PNG
(1'-benzylspiro[3,4-dihydro-1H-isochromene-1,4'-(he...)
Show SMILES C(N1CCC2(CC1)OCCc1ccccc21)c1ccccc1
Show InChI InChI=1S/C20H23NO/c1-2-6-17(7-3-1)16-21-13-11-20(12-14-21)19-9-5-4-8-18(19)10-15-22-20/h1-9H,10-16H2
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0.690n/an/an/an/an/an/an/an/a



Pharmazeutisches Institut der Universität Freiburg

Curated by ChEMBL


Assay Description
Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.


J Med Chem 45: 438-48 (2002)


BindingDB Entry DOI: 10.7270/Q2VT1RDH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50361998
PNG
(CHEMBL1939698)
Show SMILES FCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C20H22FNO/c21-14-19-17-8-4-5-9-18(17)20(23-19)10-12-22(13-11-20)15-16-6-2-1-3-7-16/h1-9,19H,10-15H2
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0.740n/an/an/an/an/an/an/an/a



Institute of Radiopharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting


Bioorg Med Chem 20: 257-69 (2011)


Article DOI: 10.1016/j.bmc.2011.11.002
BindingDB Entry DOI: 10.7270/Q2NG4R2V
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50180679
PNG
(CHEMBL3817958)
Show SMILES [H][C@]12CN(Cc3ccccc3)C(=O)[C@]1([H])[C@@H](CC=C2)C(=O)N1CCC[C@H]1C#N |r,c:19|
Show InChI InChI=1/C21H23N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,16-19H,5,9-11,13-14H2/t16-,17-,18+,19-/s2
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0.75n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human POP by tight binding based Morrison equation analysis


J Med Chem 59: 4221-34 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89FBB
More data for this
Ligand-Target Pair
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