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Compile Data Set for Download or QSAR

Found 587 hits with Last Name = 'busch-petersen' and Initial = 'j'   
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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M2 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.120n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M3 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50053265
PNG
((6aR,9R,10aR)-3-((Z)-Hept-1-enyl)-9-hydroxymethyl-...)
Show SMILES CCCCC\C=C/c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8-/t17-,18-,19-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome prepara...


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50053266
PNG
((6aR,9R,10aR)-3-((E)-Hept-1-enyl)-9-hydroxymethyl-...)
Show SMILES CCCCC\C=C\c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8+/t17-,18-,19-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome prepara...


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066705
PNG
((6R,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6,9-bis-h...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CO)Oc2c1
Show InChI InChI=1S/C25H40O4/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-26)9-10-20(19)25(4,16-27)29-22(23)14-18/h13-14,17,19-20,26-28H,5-12,15-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066705
PNG
((6R,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6,9-bis-h...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CO)Oc2c1
Show InChI InChI=1S/C25H40O4/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-26)9-10-20(19)25(4,16-27)29-22(23)14-18/h13-14,17,19-20,26-28H,5-12,15-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066709
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCCO)Oc2c1
Show InChI InChI=1S/C27H44O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,28-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066710
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCCI)Oc2c1
Show InChI InChI=1S/C27H43IO3/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,29-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066706
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6-(2-hydr...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCO)Oc2c1
Show InChI InChI=1S/C26H42O4/c1-5-6-7-8-11-25(2,3)19-15-22(29)24-20-14-18(17-28)9-10-21(20)26(4,12-13-27)30-23(24)16-19/h15-16,18,20-21,27-29H,5-14,17H2,1-4H3/t18-,20-,21-,26+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066712
PNG
((6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymet...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066712
PNG
((6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymet...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066706
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6-(2-hydr...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCO)Oc2c1
Show InChI InChI=1S/C26H42O4/c1-5-6-7-8-11-25(2,3)19-15-22(29)24-20-14-18(17-28)9-10-21(20)26(4,12-13-27)30-23(24)16-19/h15-16,18,20-21,27-29H,5-14,17H2,1-4H3/t18-,20-,21-,26+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 by scintillatio...


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066709
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCCO)Oc2c1
Show InChI InChI=1S/C27H44O4/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,28-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
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3.40n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066710
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCCI)Oc2c1
Show InChI InChI=1S/C27H43IO3/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,29-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
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4.30n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50053266
PNG
((6aR,9R,10aR)-3-((E)-Hept-1-enyl)-9-hydroxymethyl-...)
Show SMILES CCCCC\C=C\c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8+/t17-,18-,19-/m1/s1
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5.30n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50053267
PNG
((6aR,9R,10aR)-3-Hept-1-ynyl-9-hydroxymethyl-6,6-di...)
Show SMILES CCCCCC#Cc1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H32O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/t17-,18-,19-/m1/s1
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5.80n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome prepara...


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50053268
PNG
((6aR,9R,10aR)-3-Heptyl-9-hydroxymethyl-6,6-dimethy...)
Show SMILES CCCCCCCc1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H36O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h13-14,17-19,24-25H,4-12,15H2,1-3H3/t17-,18-,19-/m1/s1
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8.70n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome prepara...


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50053265
PNG
((6aR,9R,10aR)-3-((Z)-Hept-1-enyl)-9-hydroxymethyl-...)
Show SMILES CCCCC\C=C/c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8-/t17-,18-,19-/m1/s1
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9.5n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066708
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCI)Oc2c1
Show InChI InChI=1S/C26H41IO3/c1-5-6-7-8-11-25(2,3)19-15-22(29)24-20-14-18(17-28)9-10-21(20)26(4,12-13-27)30-23(24)16-19/h15-16,18,20-21,28-29H,5-14,17H2,1-4H3/t18-,20-,21-,26+/m1/s1
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9.70n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066707
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6-ethyl-9...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CC)Oc2c1
Show InChI InChI=1S/C26H42O3/c1-6-8-9-10-13-25(3,4)19-15-22(28)24-20-14-18(17-27)11-12-21(20)26(5,7-2)29-23(24)16-19/h15-16,18,20-21,27-28H,6-14,17H2,1-5H3/t18-,20-,21-,26+/m1/s1
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11.1n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50053268
PNG
((6aR,9R,10aR)-3-Heptyl-9-hydroxymethyl-6,6-dimethy...)
Show SMILES CCCCCCCc1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H36O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h13-14,17-19,24-25H,4-12,15H2,1-3H3/t17-,18-,19-/m1/s1
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14n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066711
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCC)Oc2c1
Show InChI InChI=1S/C27H44O3/c1-6-8-9-10-14-26(3,4)20-16-23(29)25-21-15-19(18-28)11-12-22(21)27(5,13-7-2)30-24(25)17-20/h16-17,19,21-22,28-29H,6-15,18H2,1-5H3/t19-,21-,22-,27+/m1/s1
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14.4n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066707
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-6-ethyl-9...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CC)Oc2c1
Show InChI InChI=1S/C26H42O3/c1-6-8-9-10-13-25(3,4)19-15-22(28)24-20-14-18(17-27)11-12-21(20)26(5,7-2)29-23(24)16-19/h15-16,18,20-21,27-28H,6-14,17H2,1-5H3/t18-,20-,21-,26+/m1/s1
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21.5n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50066711
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCC)Oc2c1
Show InChI InChI=1S/C27H44O3/c1-6-8-9-10-14-26(3,4)20-16-23(29)25-21-15-19(18-28)11-12-22(21)27(5,13-7-2)30-24(25)17-20/h16-17,19,21-22,28-29H,6-15,18H2,1-5H3/t19-,21-,22-,27+/m1/s1
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38.9n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
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39n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50066708
PNG
((6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxy...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3[C@](C)(CCI)Oc2c1
Show InChI InChI=1S/C26H41IO3/c1-5-6-7-8-11-25(2,3)19-15-22(29)24-20-14-18(17-28)9-10-21(20)26(4,12-13-27)30-23(24)16-19/h15-16,18,20-21,28-29H,5-14,17H2,1-4H3/t18-,20-,21-,26+/m1/s1
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40.7n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Binding affinity of the compound to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55,940 as radioligand


J Med Chem 41: 3596-608 (1998)


Article DOI: 10.1021/jm960677q
BindingDB Entry DOI: 10.7270/Q26H4GHP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
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48n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome prepara...


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50053267
PNG
((6aR,9R,10aR)-3-Hept-1-ynyl-9-hydroxymethyl-6,6-di...)
Show SMILES CCCCCC#Cc1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C23H32O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/t17-,18-,19-/m1/s1
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62n/an/an/an/an/an/an/an/a



University of Hawaii

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.


J Med Chem 39: 3790-6 (1996)


Article DOI: 10.1021/jm950934b
BindingDB Entry DOI: 10.7270/Q2TT4RM1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50413103
PNG
(CHEMBL555474)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1 |r|
Show InChI InChI=1S/C32H37FN4O5/c1-3-42-31(40)24-10-14-26(15-11-24)35-32(41)36-29(19-22-8-16-28(38)17-9-22)30(39)34-27-5-4-18-37(2,21-27)20-23-6-12-25(33)13-7-23/h6-17,27,29H,3-5,18-21H2,1-2H3,(H3-,34,35,36,38,39,40,41)/p+1/t27-,29-,37?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular ...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413132
PNG
(CHEMBL554918)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
Show InChI InChI=1S/C39H40N4O7/c1-3-48-38(46)30-14-16-31(17-15-30)41-39(47)42-33(21-26-9-12-29(13-10-26)36(44)28-7-5-4-6-8-28)37(45)40-32-19-20-43(2,24-32)23-27-11-18-34-35(22-27)50-25-49-34/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,40,41,42,45,46,47)/p+1/t32-,33-,43?/m0/s1
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413103
PNG
(CHEMBL555474)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1 |r|
Show InChI InChI=1S/C32H37FN4O5/c1-3-42-31(40)24-10-14-26(15-11-24)35-32(41)36-29(19-22-8-16-28(38)17-9-22)30(39)34-27-5-4-18-37(2,21-27)20-23-6-12-25(33)13-7-23/h6-17,27,29H,3-5,18-21H2,1-2H3,(H3-,34,35,36,38,39,40,41)/p+1/t27-,29-,37?/m0/s1
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413136
PNG
(CHEMBL466271)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
Show InChI InChI=1S/C32H35BrN4O6/c1-3-41-31(39)23-7-11-25(12-8-23)35-32(40)36-27(16-21-4-9-24(33)10-5-21)30(38)34-26-14-15-37(2,19-26)18-22-6-13-28-29(17-22)43-20-42-28/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1/t26-,27-,37?/m0/s1
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413131
PNG
(CHEMBL540400)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
Show InChI InChI=1S/C32H35ClN4O6/c1-3-41-31(39)23-8-10-25(11-9-23)35-32(40)36-27(16-21-5-4-6-24(33)15-21)30(38)34-26-13-14-37(2,19-26)18-22-7-12-28-29(17-22)43-20-42-28/h4-12,15,17,26-27H,3,13-14,16,18-20H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1/t26-,27-,37?/m0/s1
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193985
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(F)ccc(N=C(NC#N)Nc2ccccc2Br)c1O |w:12.11|
Show InChI InChI=1S/C16H15BrFN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193979
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2Br)c1O |w:12.11|
Show InChI InChI=1S/C16H15BrClN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413133
PNG
(CHEMBL495102)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
Show InChI InChI=1S/C38H40N4O6/c1-3-46-37(44)30-14-16-31(17-15-30)40-38(45)41-33(21-26-9-12-29(13-10-26)28-7-5-4-6-8-28)36(43)39-32-19-20-42(2,24-32)23-27-11-18-34-35(22-27)48-25-47-34/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,39,40,41,43,44,45)/p+1/t32-,33-,42?/m0/s1
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50413141
PNG
(CHEMBL539885)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4OCOc4c3)C2)cc1 |r|
Show InChI InChI=1S/C33H38N4O7/c1-4-42-32(39)24-8-10-25(11-9-24)35-33(40)36-28(17-22-5-12-27(41-3)13-6-22)31(38)34-26-15-16-37(2,20-26)19-23-7-14-29-30(18-23)44-21-43-29/h5-14,18,26,28H,4,15-17,19-21H2,1-3H3,(H2-,34,35,36,38,39,40)/p+1/t26-,28-,37?/m0/s1
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50413125
PNG
(CHEMBL486983)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
Show InChI InChI=1S/C31H36N4O6/c1-20(2)41-30(39)23-7-9-24(10-8-23)33-31(40)34-28(17-21-3-11-26(36)12-4-21)29(38)32-25-15-16-35(19-25)18-22-5-13-27(37)14-6-22/h3-14,20,25,28,36-37H,15-19H2,1-2H3,(H,32,38)(H2,33,34,40)/t25?,28-/m0/s1
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular ...


Bioorg Med Chem Lett 18: 5481-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.020
BindingDB Entry DOI: 10.7270/Q23B61CM
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193972
PNG
(3-(2-bromophenyl)-2-cyano-1-(2-hydroxy-4-methyl-3-...)
Show SMILES CCC(CC)(NS(=O)(=O)c1c(C)ccc(N=C(NC#N)Nc2ccccc2Br)c1O)N1CCOCC1 |w:15.14|
Show InChI InChI=1S/C24H31BrN6O4S/c1-4-24(5-2,31-12-14-35-15-13-31)30-36(33,34)22-17(3)10-11-20(21(22)32)29-23(27-16-26)28-19-9-7-6-8-18(19)25/h6-11,30,32H,4-5,12-15H2,1-3H3,(H2,27,28,29)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50401890
PNG
(CHEMBL2206606)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(C)C23CC4CC(CC(C4)C2)C3)cc1 |r,TLB:28:31:34:38.37.36,THB:32:33:36:40.31.39,32:31:34.33.38:36,39:31:34:38.37.36,39:37:34:40.32.31|
Show InChI InChI=1S/C34H46N4O5/c1-22(2)43-32(41)27-7-9-28(10-8-27)36-33(42)37-30(18-23-5-11-29(39)12-6-23)31(40)35-13-14-38(3,4)34-19-24-15-25(20-34)17-26(16-24)21-34/h5-12,22,24-26,30H,13-21H2,1-4H3,(H3-,35,36,37,39,40,41,42)/p+1/t24?,25?,26?,30-,34?/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FL...


Bioorg Med Chem Lett 22: 7087-91 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.085
BindingDB Entry DOI: 10.7270/Q2ZK5HT1
More data for this
Ligand-Target Pair
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