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Compile Data Set for Download or QSAR

Found 745 hits with Last Name = 'gonzález' 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
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 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))
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 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))
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
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
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
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
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
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
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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
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179048
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-{6-[3-(4-sulfamoyl-p...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(N)(=O)=O)ncnc12
Show InChI InChI=1S/C19H22N8O7S/c1-2-21-17(30)14-12(28)13(29)18(34-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-9-3-5-10(6-4-9)35(20,32)33/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,20,32,33)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1
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9.73n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50014005
PNG
(2,4,6-Trimethyl-1,4-dihydro-pyridine-3,5-dicarboxy...)
Show SMILES COC(=O)C1C(C)C(C(=O)OCCSc2ccccc2)=C(C)N=C1C |c:23,t:20|
Show InChI InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,16H,10-11H2,1-4H3
MMDB

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15n/an/an/an/an/an/an/an/a



ALTER, S.A.

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]PAF binding to rabbit platelet Platelet activating factor receptor


J Med Chem 33: 3205-10 (1991)


BindingDB Entry DOI: 10.7270/Q2PV6KZ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370447
PNG
(CHEMBL609341)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)c3ccc(Cl)cc3Cl)ncnc12 |r|
Show InChI InChI=1S/C19H18Cl2N6O5/c1-2-22-18(31)14-12(28)13(29)19(32-14)27-7-25-11-15(23-6-24-16(11)27)26-17(30)9-4-3-8(20)5-10(9)21/h3-7,12-14,19,28-29H,2H2,1H3,(H,22,31)(H,23,24,26,30)/t12-,13+,14-,19?/m0/s1
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16n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station

Curated by ChEMBL


Assay Description
Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane


Bioorg Med Chem Lett 15: 2641-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.028
BindingDB Entry DOI: 10.7270/Q2Z60PTD
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179051
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)N[C@H](C)c3ccccc3)ncnc12
Show InChI InChI=1S/C21H25N7O5/c1-3-22-19(31)16-14(29)15(30)20(33-16)28-10-25-13-17(23-9-24-18(13)28)27-21(32)26-11(2)12-7-5-4-6-8-12/h4-11,14-16,20,29-30H,3H2,1-2H3,(H,22,31)(H2,23,24,26,27,32)/t11-,14+,15-,16+,20-/m1/s1
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16.3n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179022
PNG
(1-(2-chloro-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(OC)cc3)nc(Cl)nc12
Show InChI InChI=1S/C20H22ClN7O6/c1-3-22-17(31)14-12(29)13(30)18(34-14)28-8-23-11-15(25-19(21)27-16(11)28)26-20(32)24-9-4-6-10(33-2)7-5-9/h4-8,12-14,18,29-30H,3H2,1-2H3,(H,22,31)(H2,24,25,26,27,32)/t12-,13+,14-,18+/m0/s1
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17.1n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179027
PNG
(1-(4-acetylphenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcar...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)C(C)=O)ncnc12
Show InChI InChI=1S/C21H23N7O6/c1-3-22-19(32)16-14(30)15(31)20(34-16)28-9-25-13-17(23-8-24-18(13)28)27-21(33)26-12-6-4-11(5-7-12)10(2)29/h4-9,14-16,20,30-31H,3H2,1-2H3,(H,22,32)(H2,23,24,26,27,33)/t14-,15+,16-,20+/m0/s1
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20.9n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50244756
PNG
(2-(2,3,5,6-Tetrafluoropyridin-4-yl)-1,2-benzisothi...)
Show SMILES Fc1nc(F)c(F)c(N2C(=O)c3ccccc3S2(=O)=O)c1F
Show InChI InChI=1S/C12H4F4N2O3S/c13-7-9(8(14)11(16)17-10(7)15)18-12(19)5-3-1-2-4-6(5)22(18,20)21/h1-4H
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28n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


Bioorg Med Chem 16: 8127-35 (2008)


Article DOI: 10.1016/j.bmc.2008.07.049
BindingDB Entry DOI: 10.7270/Q26M36NT
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179023
PNG
(1-benzyl-3-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)NCc3ccccc3)ncnc12
Show InChI InChI=1S/C20H23N7O5/c1-2-21-18(30)15-13(28)14(29)19(32-15)27-10-25-12-16(23-9-24-17(12)27)26-20(31)22-8-11-6-4-3-5-7-11/h3-7,9-10,13-15,19,28-29H,2,8H2,1H3,(H,21,30)(H2,22,23,24,26,31)/t13-,14+,15-,19+/m0/s1
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38.3n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50448214
PNG
(CHEMBL3120707)
Show SMILES COc1cc(cc(OC)c1OC)C1c2ccc(O)cc2Oc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C25H26N2O5/c1-29-19-10-13(11-20(30-2)24(19)31-3)21-16-9-8-14(28)12-18(16)32-25-22(21)23(26)15-6-4-5-7-17(15)27-25/h8-12,21,28H,4-7H2,1-3H3,(H2,26,27)
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47n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid (UCM)

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for ...


Eur J Med Chem 74: 491-501 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.021
BindingDB Entry DOI: 10.7270/Q2G73G60
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179030
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-{3-[4-(pyridin-2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3ccccn3)ncnc12
Show InChI InChI=1S/C24H25N9O7S/c1-2-25-22(36)19-17(34)18(35)23(40-19)33-12-29-16-20(27-11-28-21(16)33)31-24(37)30-13-6-8-14(9-7-13)41(38,39)32-15-5-3-4-10-26-15/h3-12,17-19,23,34-35H,2H2,1H3,(H,25,36)(H,26,32)(H2,27,28,30,31,37)/t17-,18+,19-,23+/m0/s1
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54.1n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179030
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-{3-[4-(pyridin-2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3ccccn3)ncnc12
Show InChI InChI=1S/C24H25N9O7S/c1-2-25-22(36)19-17(34)18(35)23(40-19)33-12-29-16-20(27-11-28-21(16)33)31-24(37)30-13-6-8-14(9-7-13)41(38,39)32-15-5-3-4-10-26-15/h3-12,17-19,23,34-35H,2H2,1H3,(H,25,36)(H,26,32)(H2,27,28,30,31,37)/t17-,18+,19-,23+/m0/s1
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54.1n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179030
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-{3-[4-(pyridin-2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3ccccn3)ncnc12
Show InChI InChI=1S/C24H25N9O7S/c1-2-25-22(36)19-17(34)18(35)23(40-19)33-12-29-16-20(27-11-28-21(16)33)31-24(37)30-13-6-8-14(9-7-13)41(38,39)32-15-5-3-4-10-26-15/h3-12,17-19,23,34-35H,2H2,1H3,(H,25,36)(H,26,32)(H2,27,28,30,31,37)/t17-,18+,19-,23+/m0/s1
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54.1n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44264
PNG
(CHEMBL1621842 | MLS-0390982.0001 | cid_25241639 | ...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-6,9,11,15-16,19-21,25H,7-8,10,12-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,19+,20-,21-/m0/s1
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55n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay


Bioorg Med Chem Lett 21: 4332-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.049
BindingDB Entry DOI: 10.7270/Q2S46SBD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44264
PNG
(CHEMBL1621842 | MLS-0390982.0001 | cid_25241639 | ...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-6,9,11,15-16,19-21,25H,7-8,10,12-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,19+,20-,21-/m0/s1
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60n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50014007
PNG
(2,4,6-Trimethyl-1,4-dihydro-pyridine-3,5-dicarboxy...)
Show SMILES CCOC(=O)C1C(C)C(C(=O)OCCSc2ccccc2)=C(C)N=C1C |c:24,t:21|
Show InChI InChI=1S/C20H25NO4S/c1-5-24-19(22)17-13(2)18(15(4)21-14(17)3)20(23)25-11-12-26-16-9-7-6-8-10-16/h6-10,13,17H,5,11-12H2,1-4H3
MMDB

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69n/an/an/an/an/an/an/an/a



ALTER, S.A.

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]PAF binding to rabbit platelet Platelet activating factor receptor


J Med Chem 33: 3205-10 (1991)


BindingDB Entry DOI: 10.7270/Q2PV6KZ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179041
PNG
(1-(2-chloro-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C19H19Cl2N7O5/c1-2-22-16(31)13-11(29)12(30)17(33-13)28-7-23-10-14(25-18(21)27-15(10)28)26-19(32)24-9-5-3-4-8(20)6-9/h3-7,11-13,17,29-30H,2H2,1H3,(H,22,31)(H2,24,25,26,27,32)/t11-,12+,13-,17+/m0/s1
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77.6n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50401238
PNG
(CHEMBL2206895)
Show SMILES COc1cc(ccc1O)C1c2ccc3ccccc3c2Oc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C27H24N2O3/c1-31-22-14-16(11-13-21(22)30)23-19-12-10-15-6-2-3-7-17(15)26(19)32-27-24(23)25(28)18-8-4-5-9-20(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29)
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81n/an/an/an/an/an/an/an/a



Universit£ de Sfax

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method


Eur J Med Chem 54: 750-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.038
BindingDB Entry DOI: 10.7270/Q2R78GCM
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179049
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(OC)cc3)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C31H33N7O6/c1-3-32-29(41)26-24(39)25(40)30(44-26)38-18-33-23-27(37-31(42)34-20-14-16-21(43-2)17-15-20)35-22(36-28(23)38)13-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,14-18,24-26,30,39-40H,3,5,8,12H2,1-2H3,(H,32,41)(H2,34,35,36,37,42)/t24-,25+,26-,30+/m0/s1
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89.5n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179047
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCCOc1ccc(NC(=O)Nc2ncnc3n(cnc23)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)cc1
Show InChI InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21+/m0/s1
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107n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179047
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCCOc1ccc(NC(=O)Nc2ncnc3n(cnc23)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)cc1
Show InChI InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21+/m0/s1
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107n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179047
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCCOc1ccc(NC(=O)Nc2ncnc3n(cnc23)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)cc1
Show InChI InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21+/m0/s1
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107n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM44263
PNG
(CHEMBL1622024 | MLS-0390980.0001 | cid_25241637 | ...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc12
Show InChI InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-6,9,11,15-16,19-21,25H,7-8,10,12-14H2,1-4H3,(H,26,30)(H,27,29)/t16-,19?,20-,21-/m0/s1
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120n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay


Bioorg Med Chem Lett 21: 4332-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.049
BindingDB Entry DOI: 10.7270/Q2S46SBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179037
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)NCCc3ccccc3)ncnc12
Show InChI InChI=1S/C21H25N7O5/c1-2-22-19(31)16-14(29)15(30)20(33-16)28-11-26-13-17(24-10-25-18(13)28)27-21(32)23-9-8-12-6-4-3-5-7-12/h3-7,10-11,14-16,20,29-30H,2,8-9H2,1H3,(H,22,31)(H2,23,24,25,27,32)/t14-,15+,16-,20+/m0/s1
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149n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179031
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(OC)cc3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C28H27N7O6/c1-3-29-26(38)23-21(36)22(37)27(41-23)35-15-30-20-24(34-28(39)31-17-10-12-18(40-2)13-11-17)32-19(33-25(20)35)14-9-16-7-5-4-6-8-16/h4-8,10-13,15,21-23,27,36-37H,3H2,1-2H3,(H,29,38)(H2,31,32,33,34,39)/t21-,22+,23-,27+/m0/s1
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154n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179029
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-{3-[4-(5-methyl-i...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3cc(C)on3)ncnc12
Show InChI InChI=1S/C23H25N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,22,33-34H,3H2,1-2H3,(H,24,35)(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,22+/m0/s1
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155n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50370448
PNG
(CHEMBL1791443)
Show SMILES CCNC(O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3cc(C)on3)ncnc12 |r|
Show InChI InChI=1S/C23H27N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,21-22,24,33-35H,3H2,1-2H3,(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,21?,22+/m0/s1
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155n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50370448
PNG
(CHEMBL1791443)
Show SMILES CCNC(O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3cc(C)on3)ncnc12 |r|
Show InChI InChI=1S/C23H27N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)41(37,38)31-14-8-11(2)40-30-14/h4-10,16-18,21-22,24,33-35H,3H2,1-2H3,(H,30,31)(H2,25,26,28,29,36)/t16-,17+,18-,21?,22+/m0/s1
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155n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station"Villa Clara-Cienfuegos"

Curated by ChEMBL


Assay Description
Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 15: 3491-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.122
BindingDB Entry DOI: 10.7270/Q24Q7VRZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179038
PNG
((2S,3S,4R,5R)-5-(6-(2-(2,4-dichlorophenyl)acetamid...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Cc3ccc(Cl)cc3Cl)ncnc12
Show InChI InChI=1S/C20H20Cl2N6O5/c1-2-23-19(32)16-14(30)15(31)20(33-16)28-8-26-13-17(24-7-25-18(13)28)27-12(29)5-9-3-4-10(21)6-11(9)22/h3-4,6-8,14-16,20,30-31H,2,5H2,1H3,(H,23,32)(H,24,25,27,29)/t14-,15+,16-,20+/m0/s1
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167n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179052
PNG
((2S,3S,4R,5R)-5-(6-{bis[(4-nitrophenyl)carbamoyl]a...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N(C(=O)Nc1ccc(cc1)[N+]([O-])=O)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H24N10O10/c1-2-27-23(39)20-18(37)19(38)24(46-20)33-12-30-17-21(33)28-11-29-22(17)34(25(40)31-13-3-7-15(8-4-13)35(42)43)26(41)32-14-5-9-16(10-6-14)36(44)45/h3-12,18-20,24,37-38H,2H2,1H3,(H,27,39)(H,31,40)(H,32,41)/t18-,19+,20-,24+/m0/s1
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168n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179034
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCCCC#Cc1nc(NC(=O)Nc2ccc(OC)cc2)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C26H31N7O6/c1-4-6-7-8-9-17-30-22(32-26(37)29-15-10-12-16(38-3)13-11-15)18-23(31-17)33(14-28-18)25-20(35)19(34)21(39-25)24(36)27-5-2/h10-14,19-21,25,34-35H,4-7H2,1-3H3,(H,27,36)(H2,29,30,31,32,37)/t19-,20+,21-,25+/m0/s1
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211n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50179047
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCCOc1ccc(NC(=O)Nc2ncnc3n(cnc23)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)cc1
Show InChI InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21+/m0/s1
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247n/an/an/an/an/an/an/an/a



Experimental Sugar Cane Station

Curated by ChEMBL


Assay Description
Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane


Bioorg Med Chem Lett 15: 2641-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.028
BindingDB Entry DOI: 10.7270/Q2Z60PTD
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM13151
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H34N4O3/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32)/t18-,21-,22-/m0/s1
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250n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay


Bioorg Med Chem Lett 21: 4332-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.049
BindingDB Entry DOI: 10.7270/Q2S46SBD
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50179043
PNG
(1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(OC)cc3)nc(I)nc12
Show InChI InChI=1S/C20H22IN7O6/c1-3-22-17(31)14-12(29)13(30)18(34-14)28-8-23-11-15(25-19(21)27-16(11)28)26-20(32)24-9-4-6-10(33-2)7-5-9/h4-8,12-14,18,29-30H,3H2,1-2H3,(H,22,31)(H2,24,25,26,27,32)/t12-,13+,14-,18+/m0/s1
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251n/an/an/an/an/an/an/an/a



Vigo University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1291-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.063
BindingDB Entry DOI: 10.7270/Q2959H4J
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r|
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
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260n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50436878
PNG
(CHEMBL2403872)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(=O)N[C@@H]1CCCc2ccccc12 |r,w:21.21|
Show InChI InChI=1S/C25H40N8O5/c1-15(2)21(31-22(34)16(3)27-4)24(36)30-20(13-8-14-28-25(26)32-33(37)38)23(35)29-19-12-7-10-17-9-5-6-11-18(17)19/h5-6,9,11,15-16,19-21,27H,7-8,10,12-14H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)(H3,26,28,32)/t16-,19+,20-,21-/m0/s1
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290n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 4253-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.096
BindingDB Entry DOI: 10.7270/Q2BC40ZK
More data for this
Ligand-Target Pair
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