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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'zhan' and Initial = 'cg'   
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 M3


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M3 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487138
PNG
(CHEMBL2251795)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(Cl)ccc1O
Show InChI InChI=1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+
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0.570n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50111346
PNG
((2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenes...)
Show SMILES Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
Show InChI InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
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0.890n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M2 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50426284
PNG
(CHEMBL326450)
Show SMILES CCCCc1[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c2c1C(=O)OCC
Show InChI InChI=1S/C26H30N2O4/c1-4-6-7-20-24(26(29)31-5-2)23-19-15-28-13-12-16-14-17(30-3)8-9-18(16)25(28)32-22(19)11-10-21(23)27-20/h8-11,14,25,27H,4-7,12-13,15H2,1-3H3
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1n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M4 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487139
PNG
(CHEMBL2251793)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1O
Show InChI InChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+
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1.20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572486
PNG
(CHEMBL4860950)
Show SMILES CCCCCn1cc(C(=O)c2cccc3CC(C)(C)Cc23)c2ccccc12
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1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50572486
PNG
(CHEMBL4860950)
Show SMILES CCCCCn1cc(C(=O)c2cccc3CC(C)(C)Cc23)c2ccccc12
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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2.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487144
PNG
(CHEMBL2251794)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(C)ccc1O
Show InChI InChI=1S/C23H24N2O5/c1-15-9-10-21(26)18(11-15)20-12-22(25(2)24-20)30-13-16-7-5-6-8-17(16)19(14-28-3)23(27)29-4/h5-12,14,26H,13H2,1-4H3/b19-14+
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3.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487137
PNG
(CHEBI:78780 | DNDI1724943 | PYRACLOSTROBIN)
Show SMILES CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487146
PNG
(CHEMBL2251796)
Show SMILES CO\N=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1O
Show InChI InChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+
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3.80n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572487
PNG
(CHEMBL4856192)
Show SMILES CCCCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12
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4.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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6.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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7.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50353747
PNG
(CHEMBL561013 | JWH-018)
Show SMILES CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
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9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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9.10n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M1 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487145
PNG
(CHEMBL2251799)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-31-28(36-19-22-13-7-8-14-23(22)25(20-33-2)29(32)34-3)17-26(30-31)24-15-9-10-16-27(24)35-18-21-11-5-4-6-12-21/h4-17,20H,18-19H2,1-3H3/b25-20+
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13n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572485
PNG
(CHEMBL4855206)
Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC=C)c2ccccc12
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50426256
PNG
(CHEMBL2312358)
Show SMILES COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:11|
Show InChI InChI=1S/C22H25NO3/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)26-15-13-17-8-10-19(25-2)11-9-17/h3-11H,12-16H2,1-2H3
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20n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487142
PNG
(CHEMBL2251798)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(C)ccc1OC
Show InChI InChI=1S/C24H26N2O5/c1-16-10-11-22(29-4)19(12-16)21-13-23(26(2)25-21)31-14-17-8-6-7-9-18(17)20(15-28-3)24(27)30-5/h6-13,15H,14H2,1-5H3/b20-15+
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572489
PNG
(CHEMBL4877815)
Show SMILES CC1(C)Cc2ccc(cc2C1)C(=O)c1cn(CCCC#C)c2ccccc12
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24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50553588
PNG
(CHEMBL4747163)
Show SMILES Fc1ccc(Cn2cc(\C=C3/N4CCC(CC4)C3=O)c3cccnc23)cc1 |(43.82,-36.75,;45.16,-35.99,;45.17,-34.45,;46.51,-33.7,;47.83,-34.49,;49.17,-33.73,;49.18,-32.2,;50.09,-30.95,;49.18,-29.69,;49.17,-28.15,;50.49,-27.37,;51.84,-28.13,;53.16,-27.35,;53.15,-25.81,;51.82,-25.05,;52.57,-26.38,;51.08,-26.77,;50.48,-25.83,;49.15,-25.07,;47.71,-30.18,;46.37,-29.4,;45.03,-30.18,;45.03,-31.73,;46.37,-32.5,;47.71,-31.72,;47.82,-36.02,;46.49,-36.78,)|
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24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from CB2 receptor (unknown origin) by competitive binding assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127501
BindingDB Entry DOI: 10.7270/Q2NV9NW2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487143
PNG
(CHEMBL2251797)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1OC
Show InChI InChI=1S/C23H24N2O5/c1-25-22(13-20(24-25)18-11-7-8-12-21(18)28-3)30-14-16-9-5-6-10-17(16)19(15-27-2)23(26)29-4/h5-13,15H,14H2,1-4H3/b19-15+
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29n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426256
PNG
(CHEMBL2312358)
Show SMILES COc1ccc(CCOC(=O)C2=C(CCN(C)C2)c2ccccc2)cc1 |t:11|
Show InChI InChI=1S/C22H25NO3/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)26-15-13-17-8-10-19(25-2)11-9-17/h3-11H,12-16H2,1-2H3
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30n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:8:9:1:3.5.4,8:7:1:3.5.4,THB:10:4:9.7:1|
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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37n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50572487
PNG
(CHEMBL4856192)
Show SMILES CCCCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12
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39n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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42n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M4 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426253
PNG
(CHEMBL2312361)
Show SMILES CN1CCC(=C(C1)C(=O)OCCc1ccc2OCCc2c1)c1ccccc1 |c:4|
Show InChI InChI=1S/C23H25NO3/c1-24-12-9-20(18-5-3-2-4-6-18)21(16-24)23(25)27-13-10-17-7-8-22-19(15-17)11-14-26-22/h2-8,15H,9-14,16H2,1H3
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60n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50426264
PNG
(CHEMBL2312378)
Show SMILES CCN1CCC(=C(C1)C(=O)OCc1ccc2OCOc2c1)c1ccccc1 |c:5|
Show InChI InChI=1S/C22H23NO4/c1-2-23-11-10-18(17-6-4-3-5-7-17)19(13-23)22(24)25-14-16-8-9-20-21(12-16)27-15-26-20/h3-9,12H,2,10-11,13-15H2,1H3
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60n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50111346
PNG
((2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenes...)
Show SMILES Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
Show InChI InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
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61n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M4 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572488
PNG
(CHEMBL4866238)
Show SMILES Cc1c(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc2n1CCCC#C
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63n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50581019
PNG
(CHEMBL5089949)
Show SMILES COC(=O)c1ccc(CCNC(=N)N\N=C\c2c[nH]c3c(C)cc(cc23)C#N)cc1
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69n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01081
BindingDB Entry DOI: 10.7270/Q2ZK5MJP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426244
PNG
(CHEMBL2312370)
Show SMILES CN1CCC(=C(C1)C(=O)OCCc1cccc(F)c1)c1ccccc1 |c:4|
Show InChI InChI=1S/C21H22FNO2/c1-23-12-10-19(17-7-3-2-4-8-17)20(15-23)21(24)25-13-11-16-6-5-9-18(22)14-16/h2-9,14H,10-13,15H2,1H3
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80n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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81n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M2 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50111346
PNG
((2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenes...)
Show SMILES Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
Show InChI InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
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85n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M5 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487141
PNG
(CHEMBL2251800)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1OC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H25FN2O6/c1-32-27(37-17-20-8-4-5-9-22(20)24(18-35-2)29(34)36-3)16-25(31-32)23-10-6-7-11-26(23)38-28(33)19-12-14-21(30)15-13-19/h4-16,18H,17H2,1-3H3/b24-18+
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98n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)


Article DOI: 10.1021/ja905756c
BindingDB Entry DOI: 10.7270/Q27W6G35
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50426271
PNG
(CHEMBL2312392)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1ccc(F)cc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C22H24FNO2/c1-2-24-14-12-20(18-6-4-3-5-7-18)21(16-24)22(25)26-15-13-17-8-10-19(23)11-9-17/h3-11H,2,12-16H2,1H3
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100n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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105n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M4 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50553585
PNG
(CHEMBL4741229)
Show SMILES O=C1C2CCN(CC2)\C1=C/c1cn(Cc2ccccc2)c2ncccc12 |(34.95,-5.65,;36.29,-6.41,;37.62,-5.64,;38.96,-6.4,;38.96,-7.94,;37.64,-8.71,;36.88,-7.36,;38.38,-6.96,;36.3,-7.95,;34.97,-8.73,;34.99,-10.28,;35.89,-11.53,;34.99,-12.78,;34.97,-14.32,;33.63,-15.07,;32.31,-14.28,;30.98,-15.04,;30.96,-16.58,;32.29,-17.36,;33.63,-16.6,;33.52,-12.31,;32.18,-13.09,;30.84,-12.32,;30.84,-10.77,;32.17,-9.99,;33.51,-10.76,)|
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110n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from CB2 receptor (unknown origin) by competitive binding assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127501
BindingDB Entry DOI: 10.7270/Q2NV9NW2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426246
PNG
(CHEMBL2312368)
Show SMILES CN1CCC(=C(C1)C(=O)OCCc1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:4|
Show InChI InChI=1S/C22H25NO4S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)27-15-13-17-8-10-19(11-9-17)28(2,25)26/h3-11H,12-16H2,1-2H3
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110n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50553586
PNG
(CHEMBL4794483)
Show SMILES Clc1ccc(Cn2cc(\C=C3/N4CCC(CC4)C3=O)c3cccnc23)cc1 |(42.77,-16.76,;44.11,-16,;44.13,-14.46,;45.47,-13.71,;46.79,-14.5,;48.13,-13.74,;48.14,-12.21,;49.05,-10.96,;48.14,-9.7,;48.13,-8.16,;49.45,-7.38,;50.8,-8.14,;52.12,-7.36,;52.11,-5.82,;50.77,-5.06,;51.53,-6.39,;50.04,-6.78,;49.44,-5.84,;48.1,-5.08,;46.67,-10.19,;45.32,-9.41,;43.99,-10.19,;43.99,-11.74,;45.33,-12.51,;46.67,-11.73,;46.78,-16.03,;45.45,-16.78,)|
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115n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from CB2 receptor (unknown origin) by competitive binding assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127501
BindingDB Entry DOI: 10.7270/Q2NV9NW2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426264
PNG
(CHEMBL2312378)
Show SMILES CCN1CCC(=C(C1)C(=O)OCc1ccc2OCOc2c1)c1ccccc1 |c:5|
Show InChI InChI=1S/C22H23NO4/c1-2-23-11-10-18(17-6-4-3-5-7-17)19(13-23)22(24)25-14-16-8-9-20-21(12-16)27-15-26-20/h3-9,12H,2,10-11,13-15H2,1H3
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120n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Homo sapiens (Human))
BDBM50450976
PNG
(CHEMBL4210672)
Show SMILES CN1CCC=C(C1)c1cnc(F)c(c1)-c1ccccc1 |c:4|
Show InChI InChI=1S/C17H17FN2/c1-20-9-5-8-14(12-20)15-10-16(17(18)19-11-15)13-6-3-2-4-7-13/h2-4,6-8,10-11H,5,9,12H2,1H3
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123n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as reduction in acetylcholine-induced peak current at -60...


Bioorg Med Chem Lett 27: 4350-4353 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.025
BindingDB Entry DOI: 10.7270/Q2H70JDP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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126n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human M5 muscarinic receptor


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50572490
PNG
(CHEMBL4872576)
Show SMILES CCCn1cc(C(=O)c2ccc3CC(C)(C)Cc3c2)c2ccccc12
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130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00442
BindingDB Entry DOI: 10.7270/Q2B56PHQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426259
PNG
(CHEMBL2312383)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1ccncc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C21H24N2O2/c1-2-23-14-10-19(18-6-4-3-5-7-18)20(16-23)21(24)25-15-11-17-8-12-22-13-9-17/h3-9,12-13H,2,10-11,14-16H2,1H3
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140n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50426258
PNG
(CHEMBL2312384)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1ccsc1)c1ccccc1 |c:5|
Show InChI InChI=1S/C20H23NO2S/c1-2-21-11-8-18(17-6-4-3-5-7-17)19(14-21)20(22)23-12-9-16-10-13-24-15-16/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
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140n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50426276
PNG
(CHEMBL2312387)
Show SMILES CCN1CCC(=C(C1)C(=O)OCCc1cccc(OC)c1)c1ccccc1 |c:5|
Show InChI InChI=1S/C23H27NO3/c1-3-24-14-12-21(19-9-5-4-6-10-19)22(17-24)23(25)27-15-13-18-8-7-11-20(16-18)26-2/h4-11,16H,3,12-15,17H2,1-2H3
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150n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
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