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Compile Data Set for Download or QSAR

Found 626 hits with Last Name = 'richards' 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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382990
PNG
(CHEMBL1800358)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)
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1.02n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/s2
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1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/s2
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1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166728
PNG
((3S,4aR,6S,8R,8aR)-6-Acetoxy-3-furan-3-yl-4a,8a-di...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14?,15-,16-,17-,19?,22-,23-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/s2
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1.40n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/s2
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1.40n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382986
PNG
(CHEMBL2030690)
Show SMILES COC1CCN(CC1)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H23N5O2/c1-28-16-9-11-26(12-10-16)15-6-4-5-14(13-15)19-23-20(25-21(22)24-19)17-7-2-3-8-18(17)27/h2-8,13,16,27H,9-12H2,1H3,(H2,22,23,24,25)
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1.58n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189154
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H33NO7/c1-6-19(27)26(4)17-11-16(22(29)31-5)24(2)9-7-15-23(30)33-18(14-8-10-32-13-14)12-25(15,3)21(24)20(17)28/h8,10,13,15-18,21H,6-7,9,11-12H2,1-5H3/t15-,16-,17-,18-,21-,24-,25-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189134
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H33NO6/c1-13(2)25-17-10-16(21(27)29-5)23(3)8-6-15-22(28)31-18(14-7-9-30-12-14)11-24(15,4)20(23)19(17)26/h7,9,12-13,15-18,20,25H,6,8,10-11H2,1-5H3/t15-,16-,17+,18-,20-,23-,24-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382984
PNG
(CHEMBL2030687)
Show SMILES CCCc1cc2c(cc1OC(C)=O)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
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3.09n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166715
PNG
((3S,4aR,6S,8R,8aR)-6-Carbamoyloxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C22H27NO8/c1-21-6-4-12-19(26)30-15(11-5-7-29-10-11)9-22(12,2)17(21)16(24)14(31-20(23)27)8-13(21)18(25)28-3/h5,7,10,12-15,17H,4,6,8-9H2,1-3H3,(H2,23,27)/t12?,13-,14-,15-,17?,21-,22-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189162
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H31NO7/c1-13(26)25(4)17-10-16(21(28)30-5)23(2)8-6-15-22(29)32-18(14-7-9-31-12-14)11-24(15,3)20(23)19(17)27/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382975
PNG
(CHEMBL2030679)
Show SMILES Cc1ccsc1\C=C\c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C16H14N4OS/c1-10-8-9-22-13(10)6-7-14-18-15(20-16(17)19-14)11-4-2-3-5-12(11)21/h2-9,21H,1H3,(H2,17,18,19,20)/b7-6+
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166724
PNG
((3S,4aR,6S,8R,8aR)-6-Butyryloxy-3-furan-3-yl-4a,8a...)
Show SMILES CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-5-6-19(26)32-17-11-16(22(28)30-4)24(2)9-7-15-23(29)33-18(14-8-10-31-13-14)12-25(15,3)21(24)20(17)27/h8,10,13,15-18,21H,5-7,9,11-12H2,1-4H3/t15?,16-,17-,18-,21?,24-,25-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189138
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(butyryloxy)...)
Show SMILES CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1/C25H32O8/c1-5-6-19(26)32-17-11-16(22(28)30-4)24(2)9-7-15-23(29)33-18(14-8-10-31-13-14)12-25(15,3)21(24)20(17)27/h8,10,13,15-18,21H,5-7,9,11-12H2,1-4H3/t15-,16-,17-,18-,21-,24-,25-/s2
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4.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194815
PNG
(4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine | CHE...)
Show SMILES CCSc1nc(N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
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5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189142
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)N(C)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H33NO7/c1-6-19(27)26(4)17-11-16(22(29)31-5)24(2)9-7-15-23(30)33-18(14-8-10-32-13-14)12-25(15,3)21(24)20(17)28/h8,10,13,15-18,21H,6-7,9,11-12H2,1-5H3/t15-,16-,17+,18-,21-,24-,25-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50170672
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/s2
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7.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166729
PNG
((3S,4aR,6S,8R,8aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17-,20?,23-,24-/m0/s1
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7.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166723
PNG
((3S,4aR,6S,8R,8aR)-6-Ethoxy-3-furan-3-yl-4a,8a-dim...)
Show SMILES CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O7/c1-5-29-16-10-15(20(25)27-4)22(2)8-6-14-21(26)30-17(13-7-9-28-12-13)11-23(14,3)19(22)18(16)24/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17-,19?,22-,23-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-ethoxy-2-(fu...)
Show SMILES CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O7/c1-5-29-16-10-15(20(25)27-4)22(2)8-6-14-21(26)30-17(13-7-9-28-12-13)11-23(14,3)19(22)18(16)24/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382985
PNG
(CHEMBL2030689)
Show SMILES CC(C)c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C12H14N4O/c1-7(2)10-14-11(16-12(13)15-10)8-5-3-4-6-9(8)17/h3-7,17H,1-2H3,(H2,13,14,15,16)
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12.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382987
PNG
(CHEMBL2030688)
Show SMILES CCc1cc2c(cc1OCC(=O)OC(C)C)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
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15.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189132
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H31NO7/c1-13(26)25(4)17-10-16(21(28)30-5)23(2)8-6-15-22(29)32-18(14-7-9-31-12-14)11-24(15,3)20(23)19(17)27/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17+,18-,20-,23-,24-/m0/s1
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17n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189158
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H33NO6/c1-13(2)25-17-10-16(21(27)29-5)23(3)8-6-15-22(28)31-18(14-7-9-30-12-14)11-24(15,4)20(23)19(17)26/h7,9,12-13,15-18,20,25H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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18n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194818
PNG
(4-(3-(6-methoxypyridin-3-yl)phenyl)-6-(methylthio)...)
Show SMILES COc1ccc(cn1)-c1cccc(c1)-c1nc(N)nc(SC)n1
Show InChI InChI=1S/C16H15N5OS/c1-22-13-7-6-12(9-18-13)10-4-3-5-11(8-10)14-19-15(17)21-16(20-14)23-2/h3-9H,1-2H3,(H2,17,19,20,21)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189163
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(N-ethylacet...)
Show SMILES CCN([C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1)C(C)=O
Show InChI InChI=1S/C25H33NO7/c1-6-26(14(2)27)18-11-17(22(29)31-5)24(3)9-7-16-23(30)33-19(15-8-10-32-13-15)12-25(16,4)21(24)20(18)28/h8,10,13,16-19,21H,6-7,9,11-12H2,1-5H3/t16-,17-,18-,19-,21-,24-,25-/m0/s1
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28n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166718
PNG
((3S,4aR,6S,8R,8aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5...)
Show SMILES CCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O7/c1-5-9-30-17-11-16(21(26)28-4)23(2)8-6-15-22(27)31-18(14-7-10-29-13-14)12-24(15,3)20(23)19(17)25/h7,10,13,15-18,20H,5-6,8-9,11-12H2,1-4H3/t15?,16-,17-,18-,20?,23-,24-/m0/s1
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28.7n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166716
PNG
((3S,4aR,6R,8R,8aR)-6-Ethylamino-3-furan-3-yl-4a,8a...)
Show SMILES CCN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H31NO6/c1-5-24-16-10-15(20(26)28-4)22(2)8-6-14-21(27)30-17(13-7-9-29-12-13)11-23(14,3)19(22)18(16)25/h7,9,12,14-17,19,24H,5-6,8,10-11H2,1-4H3/t14?,15-,16+,17-,19?,22-,23-/m0/s1
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28.9n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189159
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 9-(ethylamino)...)
Show SMILES CCN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H31NO6/c1-5-24-16-10-15(20(26)28-4)22(2)8-6-14-21(27)30-17(13-7-9-29-12-13)11-23(14,3)19(22)18(16)25/h7,9,12,14-17,19,24H,5-6,8,10-11H2,1-4H3/t14-,15-,16+,17-,19-,22-,23-/m0/s1
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29n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194824
PNG
(4-(3-(1H-indol-5-yl)phenyl)-6-(methylthio)-1,3,5-t...)
Show SMILES CSc1nc(N)nc(n1)-c1cccc(c1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C18H15N5S/c1-24-18-22-16(21-17(19)23-18)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-20-15/h2-10,20H,1H3,(H2,19,21,22,23)
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31n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382983
PNG
(CHEMBL2030686)
Show SMILES CC(=O)Oc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
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33.9n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166727
PNG
((3S,4aR,6S,8R,8aR)-6-Butoxy-3-furan-3-yl-4a,8a-dim...)
Show SMILES CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C25H34O7/c1-5-6-10-31-18-12-17(22(27)29-4)24(2)9-7-16-23(28)32-19(15-8-11-30-14-15)13-25(16,3)21(24)20(18)26/h8,11,14,16-19,21H,5-7,9-10,12-13H2,1-4H3/t16?,17-,18-,19-,21?,24-,25-/m0/s1
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35.8n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189151
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(N-ethylprop...)
Show SMILES CCN([C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1)C(=O)CC
Show InChI InChI=1S/C26H35NO7/c1-6-20(28)27(7-2)18-12-17(23(30)32-5)25(3)10-8-16-24(31)34-19(15-9-11-33-14-15)13-26(16,4)22(25)21(18)29/h9,11,14,16-19,22H,6-8,10,12-13H2,1-5H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
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38n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194821
PNG
(2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(4-hydroxyp...)
Show SMILES CCOc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C20H17N3O3/c1-2-26-19-9-13(5-8-18(19)25)15-10-17(23-20(22)16(15)11-21)12-3-6-14(24)7-4-12/h3-10,24-25H,2H2,1H3,(H2,22,23)
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42n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194814
PNG
(2-amino-4-(4-fluorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12FN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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59n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166733
PNG
((3S,4aR,6S,8R,8aR)-6-Allyloxy-3-furan-3-yl-4a,8a-d...)
Show SMILES COC(=O)[C@@H]1C[C@H](OCC=C)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H30O7/c1-5-9-30-17-11-16(21(26)28-4)23(2)8-6-15-22(27)31-18(14-7-10-29-13-14)12-24(15,3)20(23)19(17)25/h5,7,10,13,15-18,20H,1,6,8-9,11-12H2,2-4H3/t15?,16-,17-,18-,20?,23-,24-/m0/s1
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60.1n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189150
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(ethylamino)...)
Show SMILES CCN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H31NO6/c1-5-24-16-10-15(20(26)28-4)22(2)8-6-14-21(27)30-17(13-7-9-29-12-13)11-23(14,3)19(22)18(16)25/h7,9,12,14-17,19,24H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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65n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194815
PNG
(4-(ethylthio)-6-phenyl-1,3,5-triazin-2-amine | CHE...)
Show SMILES CCSc1nc(N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
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67n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166725
PNG
((3S,4aR,6S,8R,8aR)-6-Benzyloxy-3-furan-3-yl-4a,8a-...)
Show SMILES COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C28H32O7/c1-27-11-9-19-26(31)35-22(18-10-12-33-16-18)14-28(19,2)24(27)23(29)21(13-20(27)25(30)32-3)34-15-17-7-5-4-6-8-17/h4-8,10,12,16,19-22,24H,9,11,13-15H2,1-3H3/t19?,20-,21-,22-,24?,27-,28-/m0/s1
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75.7n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166730
PNG
((3S,4aR,6S,8R,8aR)-3-Furan-3-yl-4a,8a-dimethyl-6-m...)
Show SMILES CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H29NO8/c1-22-7-5-13-20(27)31-16(12-6-8-30-11-12)10-23(13,2)18(22)17(25)15(32-21(28)24-3)9-14(22)19(26)29-4/h6,8,11,13-16,18H,5,7,9-10H2,1-4H3,(H,24,28)/t13?,14-,15-,16-,18?,22-,23-/m0/s1
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83n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194814
PNG
(2-amino-4-(4-fluorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12FN3/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)22-18(21)16(15)11-20/h1-10H,(H2,21,22)
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87n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194817
PNG
(2-amino-4-(2-chlorophenyl)-6-phenylnicotinonitrile...)
Show SMILES Nc1nc(cc(-c2ccccc2Cl)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H12ClN3/c19-16-9-5-4-8-13(16)14-10-17(12-6-2-1-3-7-12)22-18(21)15(14)11-20/h1-10H,(H2,21,22)
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89n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50166719
PNG
((3S,4aR,6R,8R,8aR)-6-Dimethylamino-3-furan-3-yl-4a...)
Show SMILES COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H31NO6/c1-22-8-6-14-21(27)30-17(13-7-9-29-12-13)11-23(14,2)19(22)18(25)16(24(3)4)10-15(22)20(26)28-5/h7,9,12,14-17,19H,6,8,10-11H2,1-5H3/t14?,15-,16+,17-,19?,22-,23-/m0/s1
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90.9n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells


Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189140
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 9-(dimethylami...)
Show SMILES COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H31NO6/c1-22-8-6-14-21(27)30-17(13-7-9-29-12-13)11-23(14,2)19(22)18(25)16(24(3)4)10-15(22)20(26)28-5/h7,9,12,14-17,19H,6,8,10-11H2,1-5H3/t14-,15-,16+,17-,19-,22-,23-/m0/s1
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91n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50194822
PNG
(2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxy...)
Show SMILES COc1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1ccc(O)cc1
Show InChI InChI=1S/C19H15N3O3/c1-25-18-8-12(4-7-17(18)24)14-9-16(22-19(21)15(14)10-20)11-2-5-13(23)6-3-11/h2-9,23-24H,1H3,(H2,21,22)
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94n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194825
PNG
(2-amino-6-cyclopropyl-4-(4-fluorophenyl)nicotinoni...)
Show SMILES Nc1nc(cc(-c2ccc(F)cc2)c1C#N)C1CC1
Show InChI InChI=1S/C15H12FN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)
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106n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50189133
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)N[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H31NO7/c1-5-18(26)25-16-10-15(21(28)30-4)23(2)8-6-14-22(29)32-17(13-7-9-31-12-13)11-24(14,3)20(23)19(16)27/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,20-,23-,24-/m0/s1
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117n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells


Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50194811
PNG
(2-amino-6-phenyl-4-p-tolylnicotinonitrile | CHEMBL...)
Show SMILES Cc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
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118n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5993-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.116
BindingDB Entry DOI: 10.7270/Q2J102TH
More data for this
Ligand-Target Pair
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