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Compile Data Set for Download or QSAR

Found 535 hits with Last Name = 'mosier' and Initial = 'pd'   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50145015
PNG
(1-Cyclohexyl-4-[3-((S)-5-methoxy-1,2,3,4-tetrahydr...)
Show SMILES COc1cccc2[C@H](CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/t20-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064708
PNG
((R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine ...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1Br |r|
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50169599
PNG
(1-Benzenesulfonyl-3-((R)-1-methyl-pyrrolidin-2-ylm...)
Show SMILES CN1CCC[C@@H]1Cc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O2S/c1-21-13-7-8-17(21)14-16-15-22(20-12-6-5-11-19(16)20)25(23,24)18-9-3-2-4-10-18/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t17-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 51: 603-11 (2008)


Article DOI: 10.1021/jm070910s
BindingDB Entry DOI: 10.7270/Q2CJ8D84
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
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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0.330n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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0.380n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.400n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066282
PNG
(CHEMBL2417568)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1ncc2ccccc2c1O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C30H31N3O5/c34-21-8-7-17-13-22-30(37)10-9-20(32-28(36)24-25(35)19-4-2-1-3-18(19)14-31-24)27-29(30,23(17)26(21)38-27)11-12-33(22)15-16-5-6-16/h1-4,7-8,14,16,20,22,27,34-35,37H,5-6,9-13,15H2,(H,32,36)/t20-,22+,27-,29-,30+/s2
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0.450n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM35928
PNG
(3-(9,10-dihydroanthracen-9-yl)-N,N-dimethylpropan-...)
Show SMILES CN(C)CCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C19H23N/c1-20(2)13-7-12-19-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)19/h3-6,8-11,19H,7,12-14H2,1-2H3
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0.5 -53.1n/an/an/an/an/an/a25



Virginia Commonwealth University



Assay Description
Aliquots of radioligand are dispensed into the wells of 96-well plates. Then, duplicate aliquots of the test and reference compound dilutions are add...


Bioorg Med Chem 17: 6496-504 (2009)


Article DOI: 10.1016/j.bmc.2009.08.016
BindingDB Entry DOI: 10.7270/Q2QJ7FN6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066279
PNG
(CHEMBL2419121)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1nc(Cl)c2ccccc2c1OC)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H32ClN3O5/c1-39-25-18-4-2-3-5-19(18)28(32)34-24(25)29(37)33-20-10-11-31(38)22-14-17-8-9-21(36)26-23(17)30(31,27(20)40-26)12-13-35(22)15-16-6-7-16/h2-5,8-9,16,20,22,27,36,38H,6-7,10-15H2,1H3,(H,33,37)/t20-,22+,27-,30-,31+/s2
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0.550n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
κ opioid receptor (KOR D138N)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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0.590 -52.7n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066278
PNG
(CHEMBL2419120)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)CNC(=O)c1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C32H34N4O5/c37-24-8-7-20-14-25-32(40)10-9-22(29-31(32,27(20)28(24)41-29)11-12-36(25)17-18-5-6-18)35-26(38)16-34-30(39)23-13-19-3-1-2-4-21(19)15-33-23/h1-4,7-8,13,15,18,22,25,29,37,40H,5-6,9-12,14,16-17H2,(H,34,39)(H,35,38)/t22-,25+,29-,31-,32+/s2
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0.610n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50145012
PNG
(1-Cyclohexyl-4-[3-((R)-5-methoxy-1,2,3,4-tetrahydr...)
Show SMILES COc1cccc2[C@@H](CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/t20-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066277
PNG
(CHEMBL2419119)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)CCc1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O4/c36-25-9-7-21-16-26-32(38)12-11-24(34-27(37)10-8-23-15-20-3-1-2-4-22(20)17-33-23)30-31(32,28(21)29(25)39-30)13-14-35(26)18-19-5-6-19/h1-4,7,9,15,17,19,24,26,30,36,38H,5-6,8,10-14,16,18H2,(H,34,37)/t24-,26+,30-,31-,32+/s2
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0.680n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066280
PNG
(CHEMBL2419122)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1nc(Cl)c2ccccc2c1O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C30H30ClN3O5/c31-27-18-4-2-1-3-17(18)24(36)23(33-27)28(37)32-19-9-10-30(38)21-13-16-7-8-20(35)25-22(16)29(30,26(19)39-25)11-12-34(21)14-15-5-6-15/h1-4,7-8,15,19,21,26,35-36,38H,5-6,9-14H2,(H,32,37)/t19-,21+,26-,29-,30+/s2
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0.730n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50370067
PNG
(CHEMBL1237164)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r,TLB:28:29:7.12.13:4.5.18,30:29:7.12.13:4.5.18|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay


Eur J Med Chem 85: 818-29 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.077
BindingDB Entry DOI: 10.7270/Q2VH5QDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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0.920n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066344
PNG
(CHEMBL2419116)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccccc2c(n1)C#N)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H30N4O4/c32-15-23-20-4-2-1-3-18(20)13-22(33-23)29(37)34-21-9-10-31(38)25-14-19-7-8-24(36)27-26(19)30(31,28(21)39-27)11-12-35(25)16-17-5-6-17/h1-4,7-8,13,17,21,25,28,36,38H,5-6,9-12,14,16H2,(H,34,37)/t21-,25+,28-,30-,31+/s2
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0.990n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066276
PNG
(CHEMBL2419118)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)Cc1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H33N3O4/c35-24-8-7-20-14-25-31(37)10-9-23(33-26(36)15-22-13-19-3-1-2-4-21(19)16-32-22)29-30(31,27(20)28(24)38-29)11-12-34(25)17-18-5-6-18/h1-4,7-8,13,16,18,23,25,29,35,37H,5-6,9-12,14-15,17H2,(H,33,36)/t23-,25+,29-,30-,31+/s2
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066284
PNG
(CHEMBL2419123)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1ncc2ccccc2n1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C29H30N4O4/c34-21-8-7-17-13-22-29(36)10-9-20(32-27(35)26-30-14-18-3-1-2-4-19(18)31-26)25-28(29,23(17)24(21)37-25)11-12-33(22)15-16-5-6-16/h1-4,7-8,14,16,20,22,25,34,36H,5-6,9-13,15H2,(H,32,35)/t20-,22+,25-,28-,29+/s2
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066276
PNG
(CHEMBL2419118)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)Cc1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H33N3O4/c35-24-8-7-20-14-25-31(37)10-9-23(33-26(36)15-22-13-19-3-1-2-4-21(19)16-32-22)29-30(31,27(20)28(24)38-29)11-12-34(25)17-18-5-6-18/h1-4,7-8,13,16,18,23,25,29,35,37H,5-6,9-12,14-15,17H2,(H,33,36)/t23-,25+,29-,30-,31+/s2
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1.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066285
PNG
(CHEMBL2419124)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccccc2c(Cl)n1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/s2
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50131085
PNG
(3-Bromo-9-aminomethyl-9,10-dihydroanthracene | C-(...)
Show SMILES NCC1c2ccccc2Cc2cc(Br)ccc12
Show InChI InChI=1S/C15H14BrN/c16-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15(14)9-17/h1-6,8,15H,7,9,17H2
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1.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
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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1.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066277
PNG
(CHEMBL2419119)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)CCc1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O4/c36-25-9-7-21-16-26-32(38)12-11-24(34-27(37)10-8-23-15-20-3-1-2-4-22(20)17-33-23)30-31(32,28(21)29(25)39-30)13-14-35(26)18-19-5-6-19/h1-4,7,9,15,17,19,24,26,30,36,38H,5-6,8,10-14,16,18H2,(H,34,37)/t24-,26+,30-,31-,32+/s2
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1.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50169601
PNG
(1-Benzenesulfonyl-3-((S)-1-methyl-pyrrolidin-2-ylm...)
Show SMILES CN1CCC[C@H]1Cc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O2S/c1-21-13-7-8-17(21)14-16-15-22(20-12-6-5-11-19(16)20)25(23,24)18-9-3-2-4-10-18/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 51: 603-11 (2008)


Article DOI: 10.1021/jm070910s
BindingDB Entry DOI: 10.7270/Q2CJ8D84
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50232496
PNG
(CHEMBL428238 | R-(+)-2-ethyl-5-methoxy-3-[(1-methy...)
Show SMILES CCc1[nH]c2ccc(OC)cc2c1C[C@H]1CCCN1C
Show InChI InChI=1S/C17H24N2O/c1-4-16-14(10-12-6-5-9-19(12)2)15-11-13(20-3)7-8-17(15)18-16/h7-8,11-12,18H,4-6,9-10H2,1-3H3/t12-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 51: 603-11 (2008)


Article DOI: 10.1021/jm070910s
BindingDB Entry DOI: 10.7270/Q2CJ8D84
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066359
PNG
(CHEMBL3401558)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/s2
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1.80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50274042
PNG
((S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine ...)
Show SMILES COc1cc(C[C@H](C)N)c(OC)cc1Br |r|
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066346
PNG
(CHEMBL2419125)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccccc2c(C)n1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H33N3O4/c1-17-21-5-3-2-4-19(21)14-23(32-17)29(36)33-22-10-11-31(37)25-15-20-8-9-24(35)27-26(20)30(31,28(22)38-27)12-13-34(25)16-18-6-7-18/h2-5,8-9,14,18,22,25,28,35,37H,6-7,10-13,15-16H2,1H3,(H,33,36)/t22-,25+,28-,30-,31+/s2
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM34141
PNG
(CHEMBL76237 | MS-245)
Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 51: 603-11 (2008)


Article DOI: 10.1021/jm070910s
BindingDB Entry DOI: 10.7270/Q2CJ8D84
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50336564
PNG
((+)-(R)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K227A)


(Homo sapiens (Human))
BDBM214798
PNG
(Dynorphin A (1-17) | YGGFLRRIRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/s2
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2.20 -49.4n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay


Eur J Med Chem 85: 818-29 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.077
BindingDB Entry DOI: 10.7270/Q2VH5QDH
More data for this
Ligand-Target Pair
κ opioid receptor (KOR K227A)


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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2.5 -49.1n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50014997
PNG
(1-(4-hexyl-2,5-dimethoxyphenyl)propan-2-amine | 2-...)
Show SMILES CCCCCCc1cc(OC)c(CC(C)N)cc1OC
Show InChI InChI=1S/C17H29NO2/c1-5-6-7-8-9-14-11-17(20-4)15(10-13(2)18)12-16(14)19-3/h11-13H,5-10,18H2,1-4H3
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2.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066278
PNG
(CHEMBL2419120)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)CNC(=O)c1cc2ccccc2cn1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C32H34N4O5/c37-24-8-7-20-14-25-32(40)10-9-22(29-31(32,27(20)28(24)41-29)11-12-36(25)17-18-5-6-18)35-26(38)16-34-30(39)23-13-19-3-1-2-4-21(19)15-33-23/h1-4,7-8,13,15,18,22,25,29,37,40H,5-6,9-12,14,16-17H2,(H,34,39)(H,35,38)/t22-,25+,29-,31-,32+/s2
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2.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066358
PNG
(CHEMBL2419117)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)[C@@H]1Cc2ccccc2CN1C)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C31H37N3O4/c1-33-17-21-5-3-2-4-19(21)14-23(33)29(36)32-22-10-11-31(37)25-15-20-8-9-24(35)27-26(20)30(31,28(22)38-27)12-13-34(25)16-18-6-7-18/h2-5,8-9,18,22-23,25,28,35,37H,6-7,10-17H2,1H3,(H,32,36)/t22-,23-,25+,28-,30-,31+/s2
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2.90n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay


Eur J Med Chem 85: 818-29 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.077
BindingDB Entry DOI: 10.7270/Q2VH5QDH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H1 receptor


(Homo sapiens (Human))
BDBM35927
PNG
(3-(9,10-dihydroanthracen-9-yl)-N-methylpropan-1-am...)
Show SMILES CNCCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C18H21N/c1-19-12-6-11-18-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)18/h2-5,7-10,18-19H,6,11-13H2,1H3
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3 -48.6n/an/an/an/an/an/a25



Virginia Commonwealth University



Assay Description
Aliquots of radioligand are dispensed into the wells of 96-well plates. Then, duplicate aliquots of the test and reference compound dilutions are add...


Bioorg Med Chem 17: 6496-504 (2009)


Article DOI: 10.1016/j.bmc.2009.08.016
BindingDB Entry DOI: 10.7270/Q2QJ7FN6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50131083
PNG
(3-(3-Phenylpropyl)-9-aminomethyl-9,10-dihydroanthr...)
Show SMILES NCC1c2ccccc2Cc2cc(CCCc3ccccc3)ccc12
Show InChI InChI=1S/C24H25N/c25-17-24-22-12-5-4-11-20(22)16-21-15-19(13-14-23(21)24)10-6-9-18-7-2-1-3-8-18/h1-5,7-8,11-15,24H,6,9-10,16-17,25H2
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3.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50336565
PNG
((-)-(S)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50131085
PNG
(3-Bromo-9-aminomethyl-9,10-dihydroanthracene | C-(...)
Show SMILES NCC1c2ccccc2Cc2cc(Br)ccc12
Show InChI InChI=1S/C15H14BrN/c16-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15(14)9-17/h1-6,8,15H,7,9,17H2
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3.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C receptor


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
κ opioid receptor (KOR L212A)


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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3.30 -48.4n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
κ opioid receptor (KOR D138A)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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3.5 -48.3n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066351
PNG
(CHEMBL3401555)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)[N+]([O-])=O)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C30H30N4O6/c35-23-6-4-18-13-24-30(37)8-7-21(27-29(30,25(18)26(23)40-27)9-10-33(24)15-16-1-2-16)32-28(36)22-12-17-3-5-20(34(38)39)11-19(17)14-31-22/h3-6,11-12,14,16,21,24,27,35,37H,1-2,7-10,13,15H2,(H,32,36)/t21-,24+,27-,29-,30+/s2
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3.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
κ opioid receptor (KOR I294A)


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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3.90 -48.0n/an/an/an/an/a7.425



University of North Carolina School of Medicine



Assay Description
Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...


J Biol Chem 288: 34470-83 (2013)


Article DOI: 10.1074/jbc.M113.515668
BindingDB Entry DOI: 10.7270/Q2P849RP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50336564
PNG
((+)-(R)-1-Cyclohexyl-4-[2-(5-methoxy-1,2,3,4-tetra...)
Show SMILES COc1cccc2[C@@H](CCCc12)OCCN1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H36N2O2/c1-26-22-11-5-10-21-20(22)9-6-12-23(21)27-18-17-24-13-15-25(16-14-24)19-7-3-2-4-8-19/h5,10-11,19,23H,2-4,6-9,12-18H2,1H3/t23-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum


J Med Chem 54: 1022-32 (2011)


Article DOI: 10.1021/jm1013133
BindingDB Entry DOI: 10.7270/Q20V8D3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066282
PNG
(CHEMBL2417568)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1ncc2ccccc2c1O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1/C30H31N3O5/c34-21-8-7-17-13-22-30(37)10-9-20(32-28(36)24-25(35)19-4-2-1-3-18(19)14-31-24)27-29(30,23(17)26(21)38-27)11-12-33(22)15-16-5-6-16/h1-4,7-8,14,16,20,22,27,34-35,37H,5-6,9-13,15H2,(H,32,36)/t20-,22+,27-,29-,30+/s2
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4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
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