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Compile Data Set for Download or QSAR

Found 2878 hits with Last Name = 'lópez' and Initial = 'm'   
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 M2


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/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/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 54: 5265-9 (2011)


Article DOI: 10.1021/jm2004392
BindingDB Entry DOI: 10.7270/Q25D8S6J
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105635
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid [1-(2...)
Show SMILES CS(=O)(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C17H24ClN5O3S/c1-27(25,26)22-4-7-23-5-2-12(3-6-23)10-19-17(24)14-8-13(18)9-15-16(14)21-11-20-15/h8-9,11-12,22H,2-7,10H2,1H3,(H,19,24)(H,20,21)
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0.110n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane


J Med Chem 45: 4806-15 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ65D3
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105635
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid [1-(2...)
Show SMILES CS(=O)(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C17H24ClN5O3S/c1-27(25,26)22-4-7-23-5-2-12(3-6-23)10-19-17(24)14-8-13(18)9-15-16(14)21-11-20-15/h8-9,11-12,22H,2-7,10H2,1H3,(H,19,24)(H,20,21)
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0.110n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane


Bioorg Med Chem Lett 11: 2807-11 (2001)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29G5M3X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083190
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-az...)
Show SMILES Clc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wU:7.6,(6.26,-6.07,;7.6,-6.85,;8.93,-6.07,;10.26,-6.82,;11.6,-6.07,;11.57,-4.52,;12.93,-6.82,;14.25,-6.05,;14.25,-7.6,;15.57,-6.8,;14.39,-5.37,;14.46,-4.26,;15.75,-5.65,;17.23,-6.03,;17.07,-7.2,;10.26,-8.38,;11.41,-9.43,;10.8,-10.84,;9.27,-10.68,;8.94,-9.18,;7.6,-8.38,)|
Show InChI InChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 EBNA transfected cells


J Med Chem 44: 4505-8 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NJ5
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083188
PNG
(7-Amino-6-chloro-1H-benzoimidazole-4-carboxylic ac...)
Show SMILES Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(6.56,-9.05,;7.88,-8.3,;7.88,-6.75,;6.56,-5.96,;9.21,-5.98,;10.55,-6.75,;11.88,-5.96,;11.85,-4.43,;13.21,-6.72,;14.54,-5.94,;14.52,-7.49,;15.86,-6.71,;14.68,-5.26,;14.75,-4.17,;16.02,-5.55,;17.51,-5.93,;17.35,-7.1,;10.55,-8.3,;11.71,-9.32,;11.09,-10.73,;9.55,-10.59,;9.23,-9.09,)|
Show InChI InChI=1S/C15H18ClN5O/c16-10-5-9(13-14(12(10)17)19-7-18-13)15(22)20-11-6-21-3-1-8(11)2-4-21/h5,7-8,11H,1-4,6,17H2,(H,18,19)(H,20,22)
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0.240n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083174
PNG
(6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-aza...)
Show SMILES Brc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wU:7.6,(6.11,-5.96,;7.44,-6.74,;8.76,-5.98,;10.11,-6.74,;11.43,-5.96,;11.43,-4.42,;12.77,-6.72,;14.09,-5.94,;14.07,-7.48,;15.41,-6.7,;14.23,-5.26,;14.29,-4.17,;15.57,-5.54,;17.05,-5.93,;16.89,-7.1,;10.11,-8.29,;11.26,-9.31,;10.63,-10.72,;9.09,-10.59,;8.76,-9.08,;7.44,-8.29,)|
Show InChI InChI=1S/C15H17BrN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083197
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-az...)
Show SMILES Clc1cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc2c1 |THB:6:7:13.14:11.10,(-1.03,-3.27,;.07,-4.38,;1.41,-3.61,;2.74,-4.39,;4.08,-3.62,;4.09,-2.08,;5.41,-4.39,;6.75,-3.64,;7.8,-4.64,;7.25,-2.85,;8.5,-1.48,;7.53,-.47,;6.32,-1.82,;5.26,-1.62,;5.91,-2.57,;2.74,-5.93,;3.88,-6.97,;3.25,-8.38,;1.71,-8.22,;1.4,-6.7,;.07,-5.91,)|
Show InChI InChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)
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0.290n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105650
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-is...)
Show SMILES CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25ClN4O/c1-12(2)10-23-5-3-13(4-6-23)9-20-18(24)15-7-14(19)8-16-17(15)22-11-21-16/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,20,24)(H,21,22)
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0.290n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane


J Med Chem 45: 4806-15 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ65D3
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105650
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-is...)
Show SMILES CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25ClN4O/c1-12(2)10-23-5-3-13(4-6-23)9-20-18(24)15-7-14(19)8-16-17(15)22-11-21-16/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,20,24)(H,21,22)
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0.290n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane


Bioorg Med Chem Lett 11: 2807-11 (2001)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29G5M3X
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083186
PNG
(6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-aza...)
Show SMILES Brc1cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc2c1 |(6.12,-5.94,;7.44,-6.75,;8.76,-5.96,;10.11,-6.73,;11.43,-5.94,;11.43,-4.41,;12.77,-6.73,;14.09,-5.94,;14.07,-7.49,;15.41,-6.68,;14.23,-5.24,;14.29,-4.15,;15.57,-5.52,;17.05,-5.91,;16.89,-7.1,;10.11,-8.28,;11.27,-9.32,;10.63,-10.73,;9.09,-10.57,;8.76,-9.06,;7.44,-8.28,)|
Show InChI InChI=1S/C15H17BrN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)
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0.290n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas


J Med Chem 40: 3402-7 (1997)


Article DOI: 10.1021/jm9703247
BindingDB Entry DOI: 10.7270/Q2B56HV4
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105649
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-bu...)
Show SMILES CCCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25ClN4O/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)
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0.320n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane


J Med Chem 45: 4806-15 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ65D3
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105649
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-bu...)
Show SMILES CCCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25ClN4O/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)
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0.320n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane


Bioorg Med Chem Lett 11: 2807-11 (2001)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29G5M3X
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083182
PNG
(7-Amino-6-bromo-1H-benzoimidazole-4-carboxylic aci...)
Show SMILES Nc1c(Br)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12 |(6.56,-9.06,;7.9,-8.29,;7.9,-6.74,;6.56,-5.96,;9.23,-5.98,;10.56,-6.74,;11.89,-5.96,;11.87,-4.42,;13.23,-6.72,;14.55,-5.94,;14.51,-7.48,;15.87,-6.7,;14.67,-5.26,;14.74,-4.17,;16.01,-5.54,;17.5,-5.93,;17.33,-7.1,;10.56,-8.29,;11.7,-9.31,;11.08,-10.72,;9.54,-10.59,;9.23,-9.08,)|
Show InChI InChI=1S/C15H18BrN5O/c16-10-5-9(13-14(12(10)17)19-7-18-13)15(22)20-11-6-21-3-1-8(11)2-4-21/h5,7-8,11H,1-4,6,17H2,(H,18,19)(H,20,22)
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0.420n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50164462
PNG
(2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-hex...)
Show SMILES O=C1CN(CCCCN2CCN(CC2)c2cccc3ccccc23)C(=O)C2CCCN12
Show InChI InChI=1S/C25H32N4O2/c30-24-19-28(25(31)23-11-6-14-29(23)24)13-4-3-12-26-15-17-27(18-16-26)22-10-5-8-20-7-1-2-9-21(20)22/h1-2,5,7-10,23H,3-4,6,11-19H2
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0.5n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes


J Med Chem 48: 2548-58 (2005)


Article DOI: 10.1021/jm048999e
BindingDB Entry DOI: 10.7270/Q2086621
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.520n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas


J Med Chem 40: 3402-7 (1997)


Article DOI: 10.1021/jm9703247
BindingDB Entry DOI: 10.7270/Q2B56HV4
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105640
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-pe...)
Show SMILES CCCCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C19H27ClN4O/c1-2-3-4-7-24-8-5-14(6-9-24)12-21-19(25)16-10-15(20)11-17-18(16)23-13-22-17/h10-11,13-14H,2-9,12H2,1H3,(H,21,25)(H,22,23)
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0.540n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane


J Med Chem 45: 4806-15 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ65D3
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105640
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-pe...)
Show SMILES CCCCCN1CCC(CNC(=O)c2cc(Cl)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C19H27ClN4O/c1-2-3-4-7-24-8-5-14(6-9-24)12-21-19(25)16-10-15(20)11-17-18(16)23-13-22-17/h10-11,13-14H,2-9,12H2,1H3,(H,21,25)(H,22,23)
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0.540n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane


Bioorg Med Chem Lett 11: 2807-11 (2001)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29G5M3X
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50095831
PNG
(2-{4-[4-(2-Phenoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES Oc1c2CCCCn2c(=O)n1CCCCN1CCN(CC1)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C27H34N4O3/c32-26-24-13-6-7-16-30(24)27(33)31(26)17-9-8-15-28-18-20-29(21-19-28)23-12-4-5-14-25(23)34-22-10-2-1-3-11-22/h1-5,10-12,14,32H,6-9,13,15-21H2
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0.600n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes


J Med Chem 44: 198-207 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2HWS
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand.


J Med Chem 39: 4439-50 (1996)


Article DOI: 10.1021/jm960416g
BindingDB Entry DOI: 10.7270/Q2WS8SBN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50060322
PNG
(CHEMBL332261 | [(S)-1-((4aS,5S)-2-Benzyl-1,3-dioxo...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2[C@H]1CC(=O)N(Cc1ccccc1)C2=O
Show InChI InChI=1S/C31H37N5O5/c1-31(2,3)41-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)40)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas


J Med Chem 40: 3402-7 (1997)


Article DOI: 10.1021/jm9703247
BindingDB Entry DOI: 10.7270/Q2B56HV4
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105653
PNG
(6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-but...)
Show SMILES CCCCN1CCC(CNC(=O)c2cc(Br)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25BrN4O/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)
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0.640n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane


Bioorg Med Chem Lett 11: 2807-11 (2001)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29G5M3X
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50105653
PNG
(6-Bromo-1H-benzoimidazole-4-carboxylic acid (1-but...)
Show SMILES CCCCN1CCC(CNC(=O)c2cc(Br)cc3nc[nH]c23)CC1
Show InChI InChI=1S/C18H25BrN4O/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)
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0.640n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane


J Med Chem 45: 4806-15 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ65D3
More data for this
Ligand-Target Pair
HTR6


(MOUSE)
BDBM86428
PNG
(SB-258585)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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0.75n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Antagonist activity at mouse wild type 5HT6 receptor expressed in COS7 cells assessed as inhibition of seratonin-induced cAMP accumulation by HTRF as...


J Med Chem 53: 1357-69 (2010)


Article DOI: 10.1021/jm901672k
BindingDB Entry DOI: 10.7270/Q2Z320KQ
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083191
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-az...)
Show SMILES Clc1cc(C(=O)N[C@H]2CN3CCC2CC3)c2[nH]cnc2c1 |wD:7.6,(6.26,-6.07,;7.6,-6.85,;8.93,-6.07,;10.26,-6.82,;11.6,-6.07,;11.57,-4.52,;12.93,-6.82,;14.25,-6.05,;14.25,-7.6,;15.57,-6.8,;14.39,-5.37,;14.46,-4.26,;15.75,-5.65,;17.23,-6.03,;17.07,-7.2,;10.26,-8.38,;11.41,-9.43,;10.8,-10.84,;9.27,-10.68,;8.94,-9.18,;7.6,-8.38,)|
Show InChI InChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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0.770n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Compound was evalated for its in vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay , using [3H]-LY 278584 in...


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
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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0.830n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50154716
PNG
((-)-1-Methyl-4-(8-methylsulfanyl-10,11-dihydro-dib...)
Show SMILES CSc1ccc2Sc3ccccc3C[C@H](N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 7 receptor


Bioorg Med Chem Lett 10: 1097-100 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9RNJ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
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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1.02n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50080166
PNG
(2-{4-[4-(1H-Benzoimidazol-4-yl)-piperazin-1-yl]-bu...)
Show SMILES Oc1c2CCCn2c(=O)n1CCCCN1CCN(CC1)c1cccc2[nH]cnc12
Show InChI InChI=1S/C21H28N6O2/c28-20-18-7-4-10-26(18)21(29)27(20)9-2-1-8-24-11-13-25(14-12-24)17-6-3-5-16-19(17)23-15-22-16/h3,5-6,15,28H,1-2,4,7-14H2,(H,22,23)
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1.20n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT as radioligand in rat cerebral cortex membranes


Bioorg Med Chem Lett 9: 2339-42 (1999)


BindingDB Entry DOI: 10.7270/Q2M044MF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50095801
PNG
(2-{4-[4-(2-Butoxy-phenyl)-piperazin-1-yl]-butyl}-t...)
Show SMILES CCCCOc1ccccc1N1CCN(CCCCn2c(O)c3CCCCn3c2=O)CC1
Show InChI InChI=1S/C25H38N4O3/c1-2-3-20-32-23-12-5-4-10-21(23)27-18-16-26(17-19-27)13-8-9-15-29-24(30)22-11-6-7-14-28(22)25(29)31/h4-5,10,12,30H,2-3,6-9,11,13-20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using radioligand [3H]-8-OH-DPAT


J Med Chem 44: 186-97 (2001)


BindingDB Entry DOI: 10.7270/Q2RN38MH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50080166
PNG
(2-{4-[4-(1H-Benzoimidazol-4-yl)-piperazin-1-yl]-bu...)
Show SMILES Oc1c2CCCn2c(=O)n1CCCCN1CCN(CC1)c1cccc2[nH]cnc12
Show InChI InChI=1S/C21H28N6O2/c28-20-18-7-4-10-26(18)21(29)27(20)9-2-1-8-24-11-13-25(14-12-24)17-6-3-5-16-19(17)23-15-22-16/h3,5-6,15,28H,1-2,4,7-14H2,(H,22,23)
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1.20n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes


J Med Chem 48: 2548-58 (2005)


Article DOI: 10.1021/jm048999e
BindingDB Entry DOI: 10.7270/Q2086621
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50359421
PNG
(CHEMBL1926735)
Show SMILES Oc1c2CCCn2c(=O)n1CCCCNC[C@@H]1CCc2ccccc2O1 |r|
Show InChI InChI=1S/C20H27N3O3/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16/h1-2,6,8,16,21,24H,3-5,7,9-14H2/t16-/m0/s1
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1.23n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins


J Med Chem 54: 7986-99 (2011)


Article DOI: 10.1021/jm2007886
BindingDB Entry DOI: 10.7270/Q2R49R61
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50359428
PNG
(CHEMBL1926759)
Show SMILES Oc1csc(=O)n1CCCCCCNCC1CCc2ccccc2O1
Show InChI InChI=1S/C19H26N2O3S/c22-18-14-25-19(23)21(18)12-6-2-1-5-11-20-13-16-10-9-15-7-3-4-8-17(15)24-16/h3-4,7-8,14,16,20,22H,1-2,5-6,9-13H2
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1.30n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins


J Med Chem 54: 7986-99 (2011)


Article DOI: 10.1021/jm2007886
BindingDB Entry DOI: 10.7270/Q2R49R61
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes


J Med Chem 44: 4505-8 (2001)


BindingDB Entry DOI: 10.7270/Q29G5NJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
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
UniProtKB/SwissProt

antibodypedia
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1.51n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083196
PNG
(6-Chloro-7-nitro-1H-benzoimidazole-4-carboxylic ac...)
Show SMILES [O-][N+](=O)c1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc12 |wU:11.10,(5.22,-8.23,;6.54,-9.02,;6.52,-10.56,;7.88,-8.27,;7.88,-6.72,;6.54,-5.94,;9.18,-5.96,;10.53,-6.72,;11.84,-5.94,;11.84,-4.41,;13.19,-6.7,;14.49,-5.92,;14.49,-7.46,;15.81,-6.68,;14.65,-5.24,;14.72,-4.16,;15.99,-5.53,;17.47,-5.91,;17.3,-7.08,;10.53,-8.27,;11.67,-9.29,;11.07,-10.7,;9.53,-10.56,;9.2,-9.06,)|
Show InChI InChI=1S/C15H16ClN5O3/c16-10-5-9(12-13(18-7-17-12)14(10)21(23)24)15(22)19-11-6-20-3-1-8(11)2-4-20/h5,7-8,11H,1-4,6H2,(H,17,18)(H,19,22)/t11-/m1/s1
PDB

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UniChem
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1.70n/an/an/an/an/an/an/an/a



Universidad Complutense

Curated by ChEMBL


Assay Description
In vitro affinity at serotonergic 5-hydroxytryptamine 3 receptor by radioligand binding assay, using [3H]-LY 278584 in rat cerebral cortex membranes.


J Med Chem 42: 5020-8 (2000)


BindingDB Entry DOI: 10.7270/Q2H132PJ
More data for this
Ligand-Target Pair
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