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Compile Data Set for Download or QSAR

Found 706 hits with Last Name = 'müller' and Initial = 'ce'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)|
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(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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1.30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 4: 41-5 (2013)


Article DOI: 10.1021/ml300235q
BindingDB Entry DOI: 10.7270/Q2SF2XHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.40n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 4: 41-5 (2013)


Article DOI: 10.1021/ml300235q
BindingDB Entry DOI: 10.7270/Q2SF2XHW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
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5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
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5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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13n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 4: 41-5 (2013)


Article DOI: 10.1021/ml300235q
BindingDB Entry DOI: 10.7270/Q2SF2XHW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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13.6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031824
PNG
(CHEMBL3360893)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(nc[nH]c3=O)[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O4S/c1-23-9-4-3-8(5-10(9)24-2)18-11(21)6-25-15-19-12-13(20-15)16-7-17-14(12)22/h3-5,7H,6H2,1-2H3,(H,18,21)(H2,16,17,19,20,22)
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20n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031824
PNG
(CHEMBL3360893)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(nc[nH]c3=O)[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O4S/c1-23-9-4-3-8(5-10(9)24-2)18-11(21)6-25-15-19-12-13(20-15)16-7-17-14(12)22/h3-5,7H,6H2,1-2H3,(H,18,21)(H2,16,17,19,20,22)
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20n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031827
PNG
(CHEMBL3360884)
Show SMILES COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
Show InChI InChI=1S/C17H18N4O4S/c1-23-12-6-4-10(8-13(12)24-2)18-14(22)9-26-17-19-11-5-7-15(25-3)20-16(11)21-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20,21)
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30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031827
PNG
(CHEMBL3360884)
Show SMILES COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
Show InChI InChI=1S/C17H18N4O4S/c1-23-12-6-4-10(8-13(12)24-2)18-14(22)9-26-17-19-11-5-7-15(25-3)20-16(11)21-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20,21)
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30n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031817
PNG
(CHEMBL3360901)
Show SMILES COc1ccc(NC(=O)CSc2nc3c([nH]2)[nH]c(=O)[nH]c3=O)cc1OC
Show InChI InChI=1S/C15H15N5O5S/c1-24-8-4-3-7(5-9(8)25-2)16-10(21)6-26-15-17-11-12(19-15)18-14(23)20-13(11)22/h3-5H,6H2,1-2H3,(H,16,21)(H3,17,18,19,20,22,23)
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36n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031817
PNG
(CHEMBL3360901)
Show SMILES COc1ccc(NC(=O)CSc2nc3c([nH]2)[nH]c(=O)[nH]c3=O)cc1OC
Show InChI InChI=1S/C15H15N5O5S/c1-24-8-4-3-7(5-9(8)25-2)16-10(21)6-26-15-17-11-12(19-15)18-14(23)20-13(11)22/h3-5H,6H2,1-2H3,(H,16,21)(H3,17,18,19,20,22,23)
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36n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031881
PNG
(CHEMBL3360878)
Show SMILES COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
Show InChI InChI=1S/C16H16N4O3S/c1-22-13-4-3-10(7-14(13)23-2)18-15(21)9-24-16-19-11-5-6-17-8-12(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
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44n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031881
PNG
(CHEMBL3360878)
Show SMILES COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
Show InChI InChI=1S/C16H16N4O3S/c1-22-13-4-3-10(7-14(13)23-2)18-15(21)9-24-16-19-11-5-6-17-8-12(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
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44n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50295926
PNG
(4'-O-methylhonokiol, MH | 4-methoxyhonokiol | ...)
Show SMILES COc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3
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44n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 4: 41-5 (2013)


Article DOI: 10.1021/ml300235q
BindingDB Entry DOI: 10.7270/Q2SF2XHW
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50385634
PNG
(CHEMBL2043295)
Show SMILES Nc1nc(SCCc2ccc(cc2)S(O)(=O)=O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H21N5O7S2/c19-15-12-16(23(8-20-12)17-14(26)13(25)11(7-24)30-17)22-18(21-15)31-6-5-9-1-3-10(4-2-9)32(27,28)29/h1-4,8,11,13-14,17,24-26H,5-7H2,(H2,19,21,22)(H,27,28,29)/t11-,13-,14-,17-/m1/s1
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44.4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187587
PNG
(CHEMBL3827598)
Show SMILES CCCCn1c2nc3N(CCCn3c2c(=O)n(CCCC)c1=O)c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H38N6O3/c1-5-7-14-31-23-22(24(33)32(26(31)34)15-8-6-2)30-17-9-16-29(25(30)27-23)20-10-12-21(13-11-20)35-19-18-28(3)4/h10-13H,5-9,14-19H2,1-4H3
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56n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50179357
PNG
(CHEMBL1783609)
Show SMILES COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C17H25N5O4S/c1-25-15-9-13-14(10-16(15)26-2)19-11-20-17(13)22-7-4-12(5-8-22)3-6-21-27(18,23)24/h9-12,21H,3-8H2,1-2H3,(H2,18,23,24)
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59n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human NPP1 expressed in African green monkey COS7 cells using p-Nph-5'-TMP as substrate after 60 mins by Dixon plot ana...


Bioorg Med Chem 24: 3157-65 (2016)


BindingDB Entry DOI: 10.7270/Q2SQ928T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187585
PNG
(CHEMBL3827074)
Show SMILES CCCCn1c2nc3N(CCCn3c2c(=O)n(CCCC)c1=O)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H40N6O3/c1-3-5-16-33-25-24(26(35)34(28(33)36)17-6-4-2)32-19-9-18-31(27(32)29-25)22-10-12-23(13-11-22)37-21-20-30-14-7-8-15-30/h10-13H,3-9,14-21H2,1-2H3
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72n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187591
PNG
(CHEMBL3827331)
Show SMILES CCCCn1c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C30H46N6O3/c1-5-9-18-35-27-26(28(37)36(30(35)38)19-10-6-2)34-20-11-17-33(29(34)31-27)21-16-24-12-14-25(15-13-24)39-23-22-32(7-3)8-4/h12-15H,5-11,16-23H2,1-4H3
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80n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50187591
PNG
(CHEMBL3827331)
Show SMILES CCCCn1c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C30H46N6O3/c1-5-9-18-35-27-26(28(37)36(30(35)38)19-10-6-2)34-20-11-17-33(29(34)31-27)21-16-24-12-14-25(15-13-24)39-23-22-32(7-3)8-4/h12-15H,5-11,16-23H2,1-4H3
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109n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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114n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human recombinant adenosine A3 receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187588
PNG
(CHEMBL3827201)
Show SMILES CCCCn1c2nc3N(CCCn3c2c(=O)n(CCCC)c1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H42N6O3/c1-3-5-17-34-26-25(27(36)35(29(34)37)18-6-4-2)33-20-10-19-32(28(33)30-26)23-11-13-24(14-12-23)38-22-21-31-15-8-7-9-16-31/h11-14H,3-10,15-22H2,1-2H3
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127n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031826
PNG
(CHEMBL3360885)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(C)ccnc3[nH]2)cc1OC
Show InChI InChI=1S/C17H18N4O3S/c1-10-6-7-18-16-15(10)20-17(21-16)25-9-14(22)19-11-4-5-12(23-2)13(8-11)24-3/h4-8H,9H2,1-3H3,(H,19,22)(H,18,20,21)
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127n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031826
PNG
(CHEMBL3360885)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(C)ccnc3[nH]2)cc1OC
Show InChI InChI=1S/C17H18N4O3S/c1-10-6-7-18-16-15(10)20-17(21-16)25-9-14(22)19-11-4-5-12(23-2)13(8-11)24-3/h4-8H,9H2,1-3H3,(H,19,22)(H,18,20,21)
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127n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50187660
PNG
(CHEMBL3828002)
Show SMILES CCCCn1c2nc3N(CCc4ccc(O)cc4)CCCn3c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C24H33N5O3/c1-3-5-14-28-21-20(22(31)29(24(28)32)15-6-4-2)27-16-7-13-26(23(27)25-21)17-12-18-8-10-19(30)11-9-18/h8-11,30H,3-7,12-17H2,1-2H3
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131n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031830
PNG
(CHEMBL3360880)
Show SMILES COc1ccc(NC(=O)CSc2nc3nccnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O3S/c1-22-10-4-3-9(7-11(10)23-2)18-12(21)8-24-15-19-13-14(20-15)17-6-5-16-13/h3-7H,8H2,1-2H3,(H,18,21)(H,16,17,19,20)
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131n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031830
PNG
(CHEMBL3360880)
Show SMILES COc1ccc(NC(=O)CSc2nc3nccnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H15N5O3S/c1-22-10-4-3-9(7-11(10)23-2)18-12(21)8-24-15-19-13-14(20-15)17-6-5-16-13/h3-7H,8H2,1-2H3,(H,18,21)(H,16,17,19,20)
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131n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031829
PNG
(CHEMBL3360882)
Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1OC
Show InChI InChI=1S/C16H15ClN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)
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137n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187584
PNG
(CHEMBL3827187)
Show SMILES CCCCn1c2nc3N(CCCn3c2c(=O)n(CCCC)c1=O)c1ccc(OCCN(CC)CC)cc1
Show InChI InChI=1S/C28H42N6O3/c1-5-9-16-33-25-24(26(35)34(28(33)36)17-10-6-2)32-19-11-18-31(27(32)29-25)22-12-14-23(15-13-22)37-21-20-30(7-3)8-4/h12-15H,5-11,16-21H2,1-4H3
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137n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031829
PNG
(CHEMBL3360882)
Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1OC
Show InChI InChI=1S/C16H15ClN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)
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137n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031818
PNG
(CHEMBL3360899)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
Show InChI InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
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152n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031818
PNG
(CHEMBL3360899)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
Show InChI InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
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152n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50385632
PNG
(CHEMBL2043427)
Show SMILES Nc1nc(SCCc2ccc(cc2)C(O)=O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H21N5O6S/c20-15-12-16(24(8-21-12)17-14(27)13(26)11(7-25)30-17)23-19(22-15)31-6-5-9-1-3-10(4-2-9)18(28)29/h1-4,8,11,13-14,17,25-27H,5-7H2,(H,28,29)(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
PDB
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152n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187664
PNG
(CHEMBL3828555)
Show SMILES CCCCn1c2nc3N(CCc4ccc(OCCN5CCOCC5)cc4)CCCn3c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C30H44N6O4/c1-3-5-14-35-27-26(28(37)36(30(35)38)15-6-4-2)34-16-7-13-33(29(34)31-27)17-12-24-8-10-25(11-9-24)40-23-20-32-18-21-39-22-19-32/h8-11H,3-7,12-23H2,1-2H3
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172n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187592
PNG
(CHEMBL3827301)
Show SMILES CCCCn1c2nc3N(CCCn3c2c(=O)n(CCCC)c1=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H29N5O3/c1-3-5-12-26-19-18(20(29)27(22(26)30)13-6-4-2)25-15-7-14-24(21(25)23-19)16-8-10-17(28)11-9-16/h8-11,28H,3-7,12-15H2,1-2H3
PDB

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174n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187586
PNG
(CHEMBL3827623)
Show SMILES CCCn1c2nc3N(CCCn3c2c(=O)n(CCC)c1=O)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H36N6O3/c1-3-12-31-23-22(24(33)32(13-4-2)26(31)34)30-17-7-16-29(25(30)27-23)20-8-10-21(11-9-20)35-19-18-28-14-5-6-15-28/h8-11H,3-7,12-19H2,1-2H3
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175n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50382409
PNG
(AMAUROMINE)
Show SMILES CC(C)(C=C)[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@@H]1C[C@@]2([C@@H](Nc4ccccc24)N1C3=O)C(C)(C)C=C |r|
Show InChI InChI=1S/C32H36N4O2/c1-7-29(3,4)31-17-23-25(37)36-24(26(38)35(23)27(31)33-21-15-11-9-13-19(21)31)18-32(30(5,6)8-2)20-14-10-12-16-22(20)34-28(32)36/h7-16,23-24,27-28,33-34H,1-2,17-18H2,3-6H3/t23-,24-,27-,28-,31+,32+/m0/s1
PDB

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178n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 2: 866-869 (2011)


Article DOI: 10.1021/ml200183z
BindingDB Entry DOI: 10.7270/Q2PC33CX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187662
PNG
(CHEMBL3827267)
Show SMILES CCCn1c2nc3N(CCCn3c2c(=O)n(CCC)c1=O)c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C24H34N6O3/c1-5-12-29-21-20(22(31)30(13-6-2)24(29)32)28-15-7-14-27(23(28)25-21)18-8-10-19(11-9-18)33-17-16-26(3)4/h8-11H,5-7,12-17H2,1-4H3
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180n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50187660
PNG
(CHEMBL3828002)
Show SMILES CCCCn1c2nc3N(CCc4ccc(O)cc4)CCCn3c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C24H33N5O3/c1-3-5-14-28-21-20(22(31)29(24(28)32)15-6-4-2)27-16-7-13-26(23(27)25-21)17-12-18-8-10-19(30)11-9-18/h8-11,30H,3-7,12-17H2,1-2H3
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184n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes


Bioorg Med Chem 24: 4347-4362 (2016)


BindingDB Entry DOI: 10.7270/Q2R49SQ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031828
PNG
(CHEMBL3360883)
Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC
Show InChI InChI=1S/C16H15BrN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)
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192n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031828
PNG
(CHEMBL3360883)
Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC
Show InChI InChI=1S/C16H15BrN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)
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192n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031882
PNG
(CHEMBL1433061)
Show SMILES COc1ccc(NC(=O)CSc2nc3ccc[nH]c3n2)cc1OC
Show InChI InChI=1S/C16H16N4O3S/c1-22-12-6-5-10(8-13(12)23-2)18-14(21)9-24-16-19-11-4-3-7-17-15(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,17,19,20)
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217n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
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