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Compile Data Set for Download or QSAR

Found 1386 hits with Last Name = '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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50106479
PNG
(CHEMBL384755 | FGGFTGARKSARK | H-FGGFTGARKSARK-NH2...)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,69,71)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 652-60 (2005)


Article DOI: 10.1124/jpet.105.083436
BindingDB Entry DOI: 10.7270/Q2H41Q0Q
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM86695
PNG
(Ac-RYYRWKKKKKKK-NH2 | ZP120)
Show SMILES CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)[N+](=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |r,wU:50.51,4.3,91.94,27.27,73.76,109.112,wD:100.109,82.85,64.67,39.40,15.14,118.121,(-12.32,.46,;-10.99,1.23,;-10.99,2.77,;-9.65,.46,;-8.36,1.24,;-8.36,2.78,;-9.69,3.55,;-9.69,5.09,;-11.02,5.86,;-11.02,7.4,;-12.36,8.17,;-9.69,8.17,;-7.02,.47,;-7.02,-1.07,;-5.69,1.24,;-4.35,.47,;-4.35,-1.07,;-3.02,-1.84,;-3.02,-3.38,;-1.68,-4.15,;-.35,-3.38,;.98,-4.15,;-.35,-1.84,;-1.68,-1.07,;-3.01,1.24,;-3.01,2.78,;-1.68,.47,;-.36,1.26,;-.36,2.8,;.73,3.89,;.73,5.43,;2.07,6.2,;3.4,5.43,;4.73,6.2,;3.4,3.89,;2.07,3.12,;.98,.49,;.98,-1.05,;2.32,1.26,;3.65,.49,;3.65,-1.05,;4.99,-1.82,;4.99,-3.36,;6.32,-4.13,;6.32,-5.67,;7.65,-6.44,;5.23,-6.76,;4.99,1.26,;4.99,2.8,;6.32,.49,;7.65,1.26,;7.65,2.8,;8.99,3.57,;10.47,3.17,;11.31,4.46,;10.34,5.66,;10.58,7.18,;9.39,8.15,;7.95,7.6,;7.71,6.08,;8.91,5.11,;8.99,.49,;8.99,-1.05,;10.33,1.24,;11.66,.47,;11.66,-1.07,;13,-1.84,;13,-3.38,;14.33,-4.15,;14.33,-5.69,;13,1.24,;13,2.78,;14.33,.47,;15.66,1.25,;15.66,2.79,;16.99,3.56,;16.99,5.1,;18.32,5.87,;18.35,7.41,;16.99,.48,;16.99,-1.06,;18.34,1.23,;19.67,.46,;19.67,-1.08,;21,-1.85,;21,-3.39,;22.34,-4.16,;22.34,-5.7,;21.01,1.23,;21.01,2.77,;22.34,.46,;23.66,1.25,;23.66,2.79,;25,3.56,;25,5.1,;26.33,5.87,;26.35,7.4,;25,.48,;25,-1.06,;26.34,1.24,;27.68,.47,;27.68,-1.07,;29.01,-1.84,;29.01,-3.38,;30.34,-4.15,;30.34,-5.69,;29.01,1.24,;29.01,2.78,;30.34,.46,;31.67,1.25,;31.67,2.79,;33.01,3.56,;33.01,5.1,;34.34,5.87,;34.36,7.4,;33,.48,;33,-1.06,;34.34,1.24,;35.67,.47,;35.67,-1.07,;37,-1.84,;37,-3.38,;38.34,-4.15,;38.34,-5.69,;37.01,1.24,;38.34,.47,;37.01,2.78,)|
Show InChI InChI=1S/C84H140N28O15/c1-52(113)100-61(28-18-46-97-83(93)94)73(117)107-69(49-54-33-37-57(115)38-34-54)81(125)108-68(48-53-31-35-56(114)36-32-53)80(124)106-66(29-19-47-98-84(95)96)77(121)109-70(50-55-51-99-59-21-3-2-20-58(55)59)82(126)105-64(25-7-14-42-88)76(120)103-62(23-5-12-40-86)74(118)102-63(24-6-13-41-87)75(119)104-65(26-8-15-43-89)78(122)110-71(30-10-17-45-91)112(127)111-67(27-9-16-44-90)79(123)101-60(72(92)116)22-4-11-39-85/h2-3,20-21,31-38,51,60-71,99H,4-19,22-30,39-50,85-91H2,1H3,(H23-,92,93,94,95,96,97,98,100,101,102,103,104,105,106,107,108,109,110,111,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127)/p+1/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 652-60 (2005)


Article DOI: 10.1124/jpet.105.083436
BindingDB Entry DOI: 10.7270/Q2H41Q0Q
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))
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 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 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))
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)
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))
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


BindingDB Entry DOI: 10.7270/Q2765H4R
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
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50425041
PNG
(CHEMBL2312565)
Show SMILES C[C@H](CCOc1nccn1C)N(C)C |r|
Show InChI InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7,9H,5,8H2,1-4H3/t9-/m1/s1
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45n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs b...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50425042
PNG
((R)-3-(Dimethylamino)Butyl Dimethylcarbamate | CHE...)
Show SMILES C[C@H](CCOC(=O)N(C)C)N(C)C |r|
Show InChI InChI=1S/C9H20N2O2/c1-8(10(2)3)6-7-13-9(12)11(4)5/h8H,6-7H2,1-5H3/t8-/m1/s1
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79n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs b...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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83n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs b...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50425040
PNG
(CHEMBL2312564)
Show SMILES C[C@H](CCOc1nc(C)cn1C)N(C)C |r|
Show InChI InChI=1S/C11H21N3O/c1-9-8-14(5)11(12-9)15-7-6-10(2)13(3)4/h8,10H,6-7H2,1-5H3/t10-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs b...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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1.70E+5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from rat nAChR alpha7 linked to ion channel portion of 5-HT3A receptor expressed in human tsA-201 cells after 2.5 hrs by scin...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50425041
PNG
(CHEMBL2312565)
Show SMILES C[C@H](CCOc1nccn1C)N(C)C |r|
Show InChI InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7,9H,5,8H2,1-4H3/t9-/m1/s1
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1.00E+6n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from rat nAChR alpha7 linked to ion channel portion of 5-HT3A receptor expressed in human tsA-201 cells after 2.5 hrs by scin...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50425043
PNG
(CHEMBL2312563)
Show SMILES C[C@H](CCOc1nc(Br)cn1C)N(C)C |r|
Show InChI InChI=1S/C10H18BrN3O/c1-8(13(2)3)5-6-15-10-12-9(11)7-14(10)4/h7-8H,5-6H2,1-4H3/t8-/m1/s1
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1.00E+6n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from rat nAChR alpha7 linked to ion channel portion of 5-HT3A receptor expressed in human tsA-201 cells after 2.5 hrs by scin...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50425040
PNG
(CHEMBL2312564)
Show SMILES C[C@H](CCOc1nc(C)cn1C)N(C)C |r|
Show InChI InChI=1S/C11H21N3O/c1-9-8-14(5)11(12-9)15-7-6-10(2)13(3)4/h8,10H,6-7H2,1-5H3/t10-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]MLA from rat nAChR alpha7 linked to ion channel portion of 5-HT3A receptor expressed in human tsA-201 cells after 2.5 hrs by scin...


J Med Chem 56: 940-51 (2013)


Article DOI: 10.1021/jm301409f
BindingDB Entry DOI: 10.7270/Q2RJ4KST
More data for this
Ligand-Target Pair
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