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Compile Data Set for Download or QSAR

Found 5224 hits with Last Name = 'port' 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
Orexin receptor type 2


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.0776n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.117n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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0.150n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 1102-8 (1997)


BindingDB Entry DOI: 10.7270/Q2N0152V
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50419136
PNG
(CHEMBL1830961)
Show SMILES Fc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H25F2NO2/c27-20-13-14-25(24(28)18-20)31-17-15-21-10-6-7-16-29(21)26(30)23-12-5-4-11-22(23)19-8-2-1-3-9-19/h1-5,8-9,11-14,18,21H,6-7,10,15-17H2/t21-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))
BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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0.170n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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0.5n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 1102-8 (1997)


BindingDB Entry DOI: 10.7270/Q2N0152V
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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0.620n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.759n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]almorexant from recombinant human OX1R expressed in CHO cells


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419136
PNG
(CHEMBL1830961)
Show SMILES Fc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H25F2NO2/c27-20-13-14-25(24(28)18-20)31-17-15-21-10-6-7-16-29(21)26(30)23-12-5-4-11-22(23)19-8-2-1-3-9-19/h1-5,8-9,11-14,18,21H,6-7,10,15-17H2/t21-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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0.920n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 1102-8 (1997)


BindingDB Entry DOI: 10.7270/Q2N0152V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50514249
PNG
(CHEMBL4436170)
Show SMILES CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-20(2)23-24(28)27(22-11-7-4-8-12-22)19-25(29-23)14-17-26(18-15-25)16-13-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3
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1n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50419131
PNG
(CHEMBL1830968)
Show SMILES O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50020192
PNG
(8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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1.04n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))
BDBM50365964
PNG
(CHEMBL1956235 | CHEMBL2070530)
Show SMILES COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)
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1.18n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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1.29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]almorexant from recombinant human OX2R expressed in CHO cells


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50020192
PNG
(8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phen...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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1.57n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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1.78n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50555111
PNG
(CHEMBL4760287)
Show SMILES Cc1cc(COCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01575
BindingDB Entry DOI: 10.7270/Q21N84SG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50555113
PNG
(CHEMBL4790686)
Show SMILES Clc1ccc(cc1Cl)-n1ccc(COCCN2CCOCC2)n1
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01575
BindingDB Entry DOI: 10.7270/Q21N84SG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01575
BindingDB Entry DOI: 10.7270/Q21N84SG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.10n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50218750
PNG
(CHEMBL299498)
Show SMILES Cn1ccc2cc(NC(=O)Nc3ccnc4ccccc34)ccc12
Show InChI InChI=1S/C19H16N4O/c1-23-11-9-13-12-14(6-7-18(13)23)21-19(24)22-17-8-10-20-16-5-3-2-4-15(16)17/h2-12H,1H3,(H2,20,21,22,24)
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor


Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50514239
PNG
(CHEMBL4470425)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1cncc(F)c1
Show InChI InChI=1S/C22H26FN3O2/c1-17-21(27)26(20-13-19(23)14-24-15-20)16-22(28-17)8-11-25(12-9-22)10-7-18-5-3-2-4-6-18/h2-6,13-15,17H,7-12,16H2,1H3
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3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50514252
PNG
(CHEMBL4452042)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1Cl
Show InChI InChI=1S/C23H27ClN2O2/c1-18-22(27)26(21-10-6-5-9-20(21)24)17-23(28-18)12-15-25(16-13-23)14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3
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3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50555109
PNG
(CHEMBL4759343)
Show SMILES C[C@H]1CN(CCOCc2cc(C)n(n2)-c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 |r|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01575
BindingDB Entry DOI: 10.7270/Q21N84SG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50514248
PNG
(CHEMBL4515812)
Show SMILES CCC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-2-22-23(27)26(21-11-7-4-8-12-21)19-24(28-22)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
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3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50514273
PNG
(CHEMBL4516327)
Show SMILES CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-23(2)22(27)26(21-11-7-4-8-12-21)19-24(28-23)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12H,13-19H2,1-2H3
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3n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.02n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM81444
PNG
(CAS_185453 | NSC_185453 | WB 4101 | WB-4101)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3
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3.18n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.71n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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3.76n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50019492
PNG
((+)2-(2-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl)...)
Show SMILES COC1(COc2ccccc2O1)C1=NCCN1 |t:14|
Show InChI InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
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3.83n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM436444
PNG
((S)-9-methyl-6-(3-(3- (methylamino)-1- (thiophen-2...)
Show SMILES CNCC[C@H](Oc1cccc(c1)N1CCN(C)c2nc(SC)ncc2C1=O)c1cccs1 |r|
Show InChI InChI=1S/C23H27N5O2S2/c1-24-10-9-19(20-8-5-13-32-20)30-17-7-4-6-16(14-17)28-12-11-27(2)21-18(22(28)29)15-25-23(26-21)31-3/h4-8,13-15,19,24H,9-12H2,1-3H3/t19-/m0/s1
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01867
BindingDB Entry DOI: 10.7270/Q2JW8JKT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50218751
PNG
(CHEMBL300835)
Show SMILES Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C
Show InChI InChI=1S/C20H18N4O/c1-13-11-14-12-15(7-8-19(14)24(13)2)22-20(25)23-18-9-10-21-17-6-4-3-5-16(17)18/h3-12H,1-2H3,(H2,21,22,23,25)
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor


Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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4.59n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50077877
PNG
(CHEMBL3417042 | US9611229, 2)
Show SMILES Clc1ccc(cc1Cl)-n1cc(NCCN2CCCCC2)nn1
Show InChI InChI=1S/C15H19Cl2N5/c16-13-5-4-12(10-14(13)17)22-11-15(19-20-22)18-6-9-21-7-2-1-3-8-21/h4-5,10-11,18H,1-3,6-9H2
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5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting


J Med Chem 58: 2441-51 (2015)


Article DOI: 10.1021/jm501920g
BindingDB Entry DOI: 10.7270/Q29C704N
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50555104
PNG
(CHEMBL4762627)
Show SMILES Cc1cc(CCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
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5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01575
BindingDB Entry DOI: 10.7270/Q21N84SG
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419131
PNG
(CHEMBL1830968)
Show SMILES O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50419137
PNG
(CHEMBL1830959)
Show SMILES Fc1ccc(OCCC2CCCCN2C(=O)c2ccccc2-c2ccccc2)cc1
Show InChI InChI=1S/C26H26FNO2/c27-21-13-15-23(16-14-21)30-19-17-22-10-6-7-18-28(22)26(29)25-12-5-4-11-24(25)20-8-2-1-3-9-20/h1-5,8-9,11-16,22H,6-7,10,17-19H2
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396404
PNG
(CHEMBL2170226)
Show SMILES Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H19Cl2N3O/c1-12-10-16(22-9-8-20-6-2-3-7-20)19-21(12)13-4-5-14(17)15(18)11-13/h4-5,10-11H,2-3,6-9H2,1H3
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5.20n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50396403
PNG
(CHEMBL2170227)
Show SMILES Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-9-21-7-3-2-4-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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5.5n/an/an/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM82520
PNG
(BRL44408 | CAS_121850 | NSC_121850)
Show SMILES CC1N(CC2=NCCN2)Cc2ccccc12 |t:4|
Show InChI InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
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5.68n/an/an/an/an/an/an/an/a



University of Michigan

Curated by PDSP Ki Database




J Pharmacol Exp Ther 271: 1558-65 (1994)


BindingDB Entry DOI: 10.7270/Q2G73C76
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50514234
PNG
(CHEMBL4541206)
Show SMILES CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C23H28N2O2/c1-19-22(26)25(21-10-6-3-7-11-21)18-23(27-19)13-16-24(17-14-23)15-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3
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6n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50514248
PNG
(CHEMBL4515812)
Show SMILES CCC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-2-22-23(27)26(21-11-7-4-8-12-21)19-24(28-22)14-17-25(18-15-24)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
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6n/an/an/an/an/an/an/an/a



ESTEVE Pharmaceuticals SA

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation countin...


J Med Chem 63: 2434-2454 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01256
BindingDB Entry DOI: 10.7270/Q2PZ5D5K
More data for this
Ligand-Target Pair
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