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Compile Data Set for Download or QSAR

Found 1379 hits with Last Name = 'hasegawa' and Initial = 't'   
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))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102398
PNG
(US8536192, I-39)
Show SMILES CN(C)c1ccc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H](C2=O)[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:11:12:16.34.15:29.28.27,THB:13:12:16.34.15:29.28.27|
Show InChI InChI=1S/C29H33N3O5/c1-31(2)19-8-6-18(7-9-19)30-27(35)20-14-29(36)22-13-17-5-10-21(33)25-23(17)28(29,26(37-25)24(20)34)11-12-32(22)15-16-3-4-16/h5-10,16,20,22,26,33,36H,3-4,11-15H2,1-2H3,(H,30,35)/t20?,22-,26+,28+,29-/m1/s1
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US Patent
0.330 -54.1n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM102422
PNG
(US8536192, I-289)
Show SMILES CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(F)cc2)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O |r,c:6,TLB:35:34:22.23.24:32.26.31,THB:36:34:22.23.24:32.26.31|
Show InChI InChI=1S/C30H34FN3O6S/c1-16(2)32-28(36)21-14-30(37)23-13-18-5-10-22(35)26-24(18)29(30,11-12-34(23)15-17-3-4-17)27(40-26)25(21)33-41(38,39)20-8-6-19(31)7-9-20/h5-10,16-17,23,27,33,35,37H,3-4,11-15H2,1-2H3,(H,32,36)/t23-,27+,29+,30-/m1/s1
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US Patent
0.470 -53.2n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.490n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.510n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.540n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM102415
PNG
(US8536192, I-244)
Show SMILES CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(Cl)cc2)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O |r,c:6,TLB:35:34:22.23.24:32.26.31,THB:36:34:22.23.24:32.26.31|
Show InChI InChI=1S/C30H34ClN3O6S/c1-16(2)32-28(36)21-14-30(37)23-13-18-5-10-22(35)26-24(18)29(30,11-12-34(23)15-17-3-4-17)27(40-26)25(21)33-41(38,39)20-8-6-19(31)7-9-20/h5-10,16-17,23,27,33,35,37H,3-4,11-15H2,1-2H3,(H,32,36)/t23-,27+,29+,30-/m1/s1
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US Patent
0.560 -52.8n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.660n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102416
PNG
(US8536192, I-267)
Show SMILES Cc1ccc2nc(=O)c3C[C@@]4(O)[C@H]5Cc6ccc(O)c7O[C@@H](c3n2c1)[C@]4(CCN5CC1CC1)c67 |r,TLB:9:10:33.14.13:26.28.27,THB:11:10:33.14.13:26.28.27|
Show InChI InChI=1S/C27H27N3O4/c1-14-2-7-20-28-25(32)17-11-27(33)19-10-16-5-6-18(31)23-21(16)26(27,8-9-29(19)13-15-3-4-15)24(34-23)22(17)30(20)12-14/h2,5-7,12,15,19,24,31,33H,3-4,8-11,13H2,1H3/t19-,24+,26+,27-/m1/s1
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US Patent
0.840 -51.8n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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0.840n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095656
PNG
(2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-met...)
Show SMILES Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
Show InChI InChI=1S/C26H32F2N2O2/c1-19-6-5-7-20(16-19)18-30-14-11-23(12-15-30)29-24(31)26(32,21-8-3-2-4-9-21)22-10-13-25(27,28)17-22/h2-9,16,22-23,32H,10-15,17-18H2,1H3,(H,29,31)/t22-,26+/m1/s1
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0.880n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM102418
PNG
(US8536192, I-284)
Show SMILES CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H](C1=O)[C@]2(CCN3CC1CC1)c45)c1nc(no1)-c1ccccc1 |r,TLB:7:8:30.12.11:23.25.24,THB:9:8:30.12.11:23.25.24|
Show InChI InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,20,22,26,37,40H,8-9,12-16H2,1-2H3,(H,34,39)/t20?,22-,26+,31+,32-/m1/s1
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0.910 -51.6n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129387
PNG
((R)-1-(4-Amino-piperidin-1-yl)-2-cyclopentyl-2-hyd...)
Show SMILES NC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C18H26N2O2/c19-16-10-12-20(13-11-16)17(21)18(22,15-8-4-5-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-16,22H,4-5,8-13,19H2/t18-/m0/s1
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0.980n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129390
PNG
((R)-1-[4-(2-Amino-ethyl)-4-ethyl-piperidin-1-yl]-2...)
Show SMILES CCC1(CCN)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
Show InChI InChI=1S/C22H32F2N2O2/c1-2-20(10-13-25)11-14-26(15-12-20)19(27)22(28,17-6-4-3-5-7-17)18-8-9-21(23,24)16-18/h3-7,18,28H,2,8-16,25H2,1H3/t18-,22+/m1/s1
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1n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129399
PNG
((R)-1-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-cyclope...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C20H30N2O2/c21-13-10-16-11-14-22(15-12-16)19(23)20(24,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15,21H2/t20-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102418
PNG
(US8536192, I-284)
Show SMILES CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H](C1=O)[C@]2(CCN3CC1CC1)c45)c1nc(no1)-c1ccccc1 |r,TLB:7:8:30.12.11:23.25.24,THB:9:8:30.12.11:23.25.24|
Show InChI InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,20,22,26,37,40H,8-9,12-16H2,1-2H3,(H,34,39)/t20?,22-,26+,31+,32-/m1/s1
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US Patent
1.13 -51.1n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129392
PNG
((R)-1-[4-(2-Amino-ethylidene)-piperidin-1-yl]-2-((...)
Show SMILES [#7]-[#6]\[#6]=[#6]-1/[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
Show InChI InChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,7,17,26H,6,8-14,23H2/t17-,20+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095679
PNG
(2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-hyd...)
Show SMILES Oc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
Show InChI InChI=1S/C25H30F2N2O3/c26-24(27)12-9-20(16-24)25(32,19-6-2-1-3-7-19)23(31)28-21-10-13-29(14-11-21)17-18-5-4-8-22(30)15-18/h1-8,15,20-21,30,32H,9-14,16-17H2,(H,28,31)/t20-,25+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129392
PNG
((R)-1-[4-(2-Amino-ethylidene)-piperidin-1-yl]-2-((...)
Show SMILES [#7]-[#6]\[#6]=[#6]-1/[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
Show InChI InChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,7,17,26H,6,8-14,23H2/t17-,20+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102412
PNG
(US8536192, I-229)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H](C2=O)[C@]3(CCN4CC2CC2)c56)c1 |r,TLB:19:20:42.24.23:35.37.36,THB:21:20:42.24.23:35.37.36|
Show InChI InChI=1S/C32H39N3O8S/c1-4-35(5-2)44(40,41)20-9-11-24(42-3)22(15-20)33-30(38)21-16-32(39)25-14-19-8-10-23(36)28-26(19)31(32,29(43-28)27(21)37)12-13-34(25)17-18-6-7-18/h8-11,15,18,21,25,29,36,39H,4-7,12-14,16-17H2,1-3H3,(H,33,38)/t21?,25-,29+,31+,32-/m1/s1
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US Patent
1.30 -50.7n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129387
PNG
((R)-1-(4-Amino-piperidin-1-yl)-2-cyclopentyl-2-hyd...)
Show SMILES NC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C18H26N2O2/c19-16-10-12-20(13-11-16)17(21)18(22,15-8-4-5-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-16,22H,4-5,8-13,19H2/t18-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095662
PNG
(2-Cyclopentyl-2-hydroxy-N-[1-(3-methyl-benzyl)-pip...)
Show SMILES Cc1cccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)c1
Show InChI InChI=1S/C26H34N2O2/c1-20-8-7-9-21(18-20)19-28-16-14-24(15-17-28)27-25(29)26(30,23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,7-11,18,23-24,30H,5-6,12-17,19H2,1H3,(H,27,29)
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1.40n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095657
PNG
((R)-N-[1-(6-Amino-pyridin-2-ylmethyl)-piperidin-4-...)
Show SMILES Nc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1
Show InChI InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)/t18-,24+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095657
PNG
((R)-N-[1-(6-Amino-pyridin-2-ylmethyl)-piperidin-4-...)
Show SMILES Nc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1
Show InChI InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)/t18-,24+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129397
PNG
((R)-1-[4-(2-Amino-ethyl)-4-methyl-piperidin-1-yl]-...)
Show SMILES CC1(CCN)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
Show InChI InChI=1S/C21H30F2N2O2/c1-19(9-12-24)10-13-25(14-11-19)18(26)21(27,16-5-3-2-4-6-16)17-7-8-20(22,23)15-17/h2-6,17,27H,7-15,24H2,1H3/t17-,21+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102406
PNG
(US8536192, I-135)
Show SMILES COC(=O)C1(CC1)NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O |r,c:11,TLB:21:20:28:16.17.18|
Show InChI InChI=1S/C26H30N2O7/c1-34-23(32)24(6-7-24)27-22(31)15-11-26(33)17-10-14-4-5-16(29)20-18(14)25(26,21(35-20)19(15)30)8-9-28(17)12-13-2-3-13/h4-5,13,17,21,29-30,33H,2-3,6-12H2,1H3,(H,27,31)/t17-,21+,25+,26-/m1/s1
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US Patent
1.58 -50.2n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102403
PNG
(US8536192, I-123)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O |r,c:15,TLB:25:24:32:20.21.22|
Show InChI InChI=1S/C28H30N2O8S/c1-37-17-5-7-18(8-6-17)39(35,36)29-26(33)19-13-28(34)21-12-16-4-9-20(31)24-22(16)27(28,25(38-24)23(19)32)10-11-30(21)14-15-2-3-15/h4-9,15,21,25,31-32,34H,2-3,10-14H2,1H3,(H,29,33)/t21-,25+,27+,28-/m1/s1
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1.68 -50.1n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.70n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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1.70n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129410
PNG
((R)-1-(4-Aminomethyl-piperidin-1-yl)-2-cyclopentyl...)
Show SMILES NCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C19H28N2O2/c20-14-15-10-12-21(13-11-15)18(22)19(23,17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,15,17,23H,4-5,8-14,20H2/t19-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129410
PNG
((R)-1-(4-Aminomethyl-piperidin-1-yl)-2-cyclopentyl...)
Show SMILES NCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C19H28N2O2/c20-14-15-10-12-21(13-11-15)18(22)19(23,17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,15,17,23H,4-5,8-14,20H2/t19-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50095656
PNG
(2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-met...)
Show SMILES Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
Show InChI InChI=1S/C26H32F2N2O2/c1-19-6-5-7-20(16-19)18-30-14-11-23(12-15-30)29-24(31)26(32,21-8-3-2-4-9-21)22-10-13-25(27,28)17-22/h2-9,16,22-23,32H,10-15,17-18H2,1H3,(H,29,31)/t22-,26+/m1/s1
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2n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [3H]-NMS was determined by receptor binding assay using membranes from chinese hamster ovary (CHO) cells expressing clo...


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095680
PNG
(2-Cyclopentyl-2-hydroxy-N-[1-(5-methyl-thiophen-3-...)
Show SMILES Cc1cc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)cs1
Show InChI InChI=1S/C24H32N2O2S/c1-18-15-19(17-29-18)16-26-13-11-22(12-14-26)25-23(27)24(28,21-9-5-6-10-21)20-7-3-2-4-8-20/h2-4,7-8,15,17,21-22,28H,5-6,9-14,16H2,1H3,(H,25,27)
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2.10n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129399
PNG
((R)-1-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-cyclope...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C20H30N2O2/c21-13-10-16-11-14-22(15-12-16)19(23)20(24,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15,21H2/t20-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129409
PNG
((R)-1-(3-Aminomethyl-pyrrolidin-1-yl)-2-((R)-3,3-d...)
Show SMILES NCC1CCN(C1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
Show InChI InChI=1S/C18H24F2N2O2/c19-17(20)8-6-15(10-17)18(24,14-4-2-1-3-5-14)16(23)22-9-7-13(11-21)12-22/h1-5,13,15,24H,6-12,21H2/t13?,15-,18+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102401
PNG
(US8536192, I-118)
Show SMILES COc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c5c(C[C@H]6N(CC7CC7)CC[C@@]35[C@@]6(O)C2)ccc4O)cn1 |r,c:9,TLB:20:19:27:15.16.17|
Show InChI InChI=1S/C27H29N3O6/c1-35-20-7-5-16(12-28-20)29-25(33)17-11-27(34)19-10-15-4-6-18(31)23-21(15)26(27,24(36-23)22(17)32)8-9-30(19)13-14-2-3-14/h4-7,12,14,19,24,31-32,34H,2-3,8-11,13H2,1H3,(H,29,33)/t19-,24+,26+,27-/m1/s1
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US Patent
2.29 -49.3n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50095662
PNG
(2-Cyclopentyl-2-hydroxy-N-[1-(3-methyl-benzyl)-pip...)
Show SMILES Cc1cccc(CN2CCC(CC2)NC(=O)C(O)(C2CCCC2)c2ccccc2)c1
Show InChI InChI=1S/C26H34N2O2/c1-20-8-7-9-21(18-20)19-28-16-14-24(15-17-28)27-25(29)26(30,23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,7-11,18,23-24,30H,5-6,12-17,19H2,1H3,(H,27,29)
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2.30n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095670
PNG
(CHEMBL147653 | N-(1-Benzyl-piperidin-4-yl)-2-(3,3-...)
Show SMILES O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H30F2N2O2/c26-24(27)14-11-21(17-24)25(31,20-9-5-2-6-10-20)23(30)28-22-12-15-29(16-13-22)18-19-7-3-1-4-8-19/h1-10,21-22,31H,11-18H2,(H,28,30)/t21-,25+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM102420
PNG
(US8536192, I-286)
Show SMILES COCC(C)(C)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H](C1=O)[C@]2(CCN3CC1CC1)c45 |r,TLB:10:11:33.15.14:26.28.27,THB:12:11:33.15.14:26.28.27|
Show InChI InChI=1S/C26H34N2O6/c1-24(2,13-33-3)27-23(31)16-11-26(32)18-10-15-6-7-17(29)21-19(15)25(26,22(34-21)20(16)30)8-9-28(18)12-14-4-5-14/h6-7,14,16,18,22,29,32H,4-5,8-13H2,1-3H3,(H,27,31)/t16?,18-,22+,25+,26-/m1/s1
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2.46 -49.1n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095685
PNG
(CHEMBL356181 | N-[1-(4-Amino-3-fluoro-benzyl)-pipe...)
Show SMILES Nc1ccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)cc1F
Show InChI InChI=1S/C25H30F3N3O2/c26-21-14-17(6-7-22(21)29)16-31-12-9-20(10-13-31)30-23(32)25(33,18-4-2-1-3-5-18)19-8-11-24(27,28)15-19/h1-7,14,19-20,33H,8-13,15-16,29H2,(H,30,32)/t19-,25+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095653
PNG
(2-(3,3-Difluoro-cyclopentyl)-N-[1-(3-fluoro-benzyl...)
Show SMILES O[C@@]([C@@H]1CCC(F)(F)C1)(C(=O)NC1CCN(Cc2cccc(F)c2)CC1)c1ccccc1
Show InChI InChI=1S/C25H29F3N2O2/c26-21-8-4-5-18(15-21)17-30-13-10-22(11-14-30)29-23(31)25(32,19-6-2-1-3-7-19)20-9-12-24(27,28)16-20/h1-8,15,20,22,32H,9-14,16-17H2,(H,29,31)/t20-,25+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50095661
PNG
(CHEMBL146464 | N-(1-Benzyl-piperidin-4-yl)-2-cyclo...)
Show SMILES OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c28-24(25(29,22-13-7-8-14-22)21-11-5-2-6-12-21)26-23-15-17-27(18-16-23)19-20-9-3-1-4-10-20/h1-6,9-12,22-23,29H,7-8,13-19H2,(H,26,28)
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2.5n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095661
PNG
(CHEMBL146464 | N-(1-Benzyl-piperidin-4-yl)-2-cyclo...)
Show SMILES OC(C1CCCC1)(C(=O)NC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c28-24(25(29,22-13-7-8-14-22)21-11-5-2-6-12-21)26-23-15-17-27(18-16-23)19-20-9-3-1-4-10-20/h1-6,9-12,22-23,29H,7-8,13-19H2,(H,26,28)
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2.60n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM85787
PNG
(Compound A)
Show SMILES Nc1cocc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)n1 |r|
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2.60n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM102402
PNG
(US8536192, I-122)
Show SMILES OC1=C(C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)NS(=O)(=O)c1cccc(Cl)c1 |r,t:1,THB:20:19:4:24.8.7|
Show InChI InChI=1S/C27H27ClN2O7S/c28-16-2-1-3-17(11-16)38(35,36)29-25(33)18-12-27(34)20-10-15-6-7-19(31)23-21(15)26(27,24(37-23)22(18)32)8-9-30(20)13-14-4-5-14/h1-3,6-7,11,14,20,24,31-32,34H,4-5,8-10,12-13H2,(H,29,33)/t20-,24+,26+,27-/m1/s1
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2.70 -48.9n/an/an/an/an/an/a25



Shionogi & Co. Ltd.

US Patent


Assay Description
Binding assay of opioid receptor.


US Patent US8536192 (2013)


BindingDB Entry DOI: 10.7270/Q24M935Z
More data for this
Ligand-Target Pair
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