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Compile Data Set for Download or QSAR

Found 640 hits with Last Name = 'duca' and Initial = 's'   
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
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of human P2Y14R

J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Rattus norvegicus)		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 0.400n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y14R in rat C6 cells assessed as suppression of UDP-glucose-mediated inhibition of forskolin-stimulated [3H]cyclic-AMP accum...

J Med Chem 61: 4860-4882 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00168
BindingDB Entry DOI: 10.7270/Q2X069NH
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523511
PNG
(CHEMBL4443977)
Show SMILES Cn1c(=O)n(cc\c1=N/OCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
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 3.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523526
PNG
(CHEMBL3606064)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15FN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 4.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523510
PNG
(CHEMBL4483379)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(=O)c2ccccc2)nc1=O |r|
Show InChI InChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
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 4.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523526
PNG
(CHEMBL3606064)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15FN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523510
PNG
(CHEMBL4483379)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(=O)c2ccccc2)nc1=O |r|
Show InChI InChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
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 5.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523527
PNG
(CHEMBL4443094)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N/OCc2ccc3ccccc3c2)[nH]c1=O |r|
Show InChI InChI=1S/C21H25N3O11P2/c25-18-16(11-34-37(31,32)12-36(28,29)30)35-20(19(18)26)24-8-7-17(22-21(24)27)23-33-10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,16,18-20,25-26H,10-12H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t16-,18-,19-,20-/m1/s1
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 6.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523527
PNG
(CHEMBL4443094)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N/OCc2ccc3ccccc3c2)[nH]c1=O |r|
Show InChI InChI=1S/C21H25N3O11P2/c25-18-16(11-34-37(31,32)12-36(28,29)30)35-20(19(18)26)24-8-7-17(22-21(24)27)23-33-10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,16,18-20,25-26H,10-12H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t16-,18-,19-,20-/m1/s1
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 6.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523511
PNG
(CHEMBL4443977)
Show SMILES Cn1c(=O)n(cc\c1=N/OCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
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 8n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523529
PNG
(CHEMBL4551648)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc\c(=N/OCc2ccc(cc2)C(F)(F)F)[nH]c1=O |r|
Show InChI InChI=1S/C18H22F3N3O10P2/c19-18(20,21)12-3-1-11(2-4-12)8-32-23-15-5-6-24(17(26)22-15)16-7-13(25)14(34-16)9-33-36(30,31)10-35(27,28)29/h1-6,13-14,16,25H,7-10H2,(H,30,31)(H,22,23,26)(H2,27,28,29)/t13-,14+,16+/m0/s1
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 10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523511
PNG
(CHEMBL4443977)
Show SMILES Cn1c(=O)n(cc\c1=N/OCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523529
PNG
(CHEMBL4551648)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc\c(=N/OCc2ccc(cc2)C(F)(F)F)[nH]c1=O |r|
Show InChI InChI=1S/C18H22F3N3O10P2/c19-18(20,21)12-3-1-11(2-4-12)8-32-23-15-5-6-24(17(26)22-15)16-7-13(25)14(34-16)9-33-36(30,31)10-35(27,28)29/h1-6,13-14,16,25H,7-10H2,(H,30,31)(H,22,23,26)(H2,27,28,29)/t13-,14+,16+/m0/s1
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 14n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523510
PNG
(CHEMBL4483379)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(=O)c2ccccc2)nc1=O |r|
Show InChI InChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
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 14n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523526
PNG
(CHEMBL3606064)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15FN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523528
PNG
(CHEMBL4470616)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(F)\c(=N/OCc2ccccc2)[nH]c1=O |r|
Show InChI InChI=1S/C17H22FN3O11P2/c18-11-6-21(17(24)19-15(11)20-30-7-10-4-2-1-3-5-10)16-14(23)13(22)12(32-16)8-31-34(28,29)9-33(25,26)27/h1-6,12-14,16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27)/t12-,13-,14-,16-/m1/s1
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 16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as su...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50523528
PNG
(CHEMBL4470616)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(F)\c(=N/OCc2ccccc2)[nH]c1=O |r|
Show InChI InChI=1S/C17H22FN3O11P2/c18-11-6-21(17(24)19-15(11)20-30-7-10-4-2-1-3-5-10)16-14(23)13(22)12(32-16)8-31-34(28,29)9-33(25,26)27/h1-6,12-14,16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27)/t12-,13-,14-,16-/m1/s1
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 17n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523527
PNG
(CHEMBL4443094)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N/OCc2ccc3ccccc3c2)[nH]c1=O |r|
Show InChI InChI=1S/C21H25N3O11P2/c25-18-16(11-34-37(31,32)12-36(28,29)30)35-20(19(18)26)24-8-7-17(22-21(24)27)23-33-10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,16,18-20,25-26H,10-12H2,(H,31,32)(H,22,23,27)(H2,28,29,30)/t16-,18-,19-,20-/m1/s1
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 19n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50456166
PNG
(CHEMBL4216870)
Show SMILES NCCCCCCn1cc(CCCCN2CCC(CC2)c2ccc(cc2)-c2cc(cc3cc(ccc23)-c2ccc(cc2)C(F)(F)F)C(O)=O)nn1
Show InChI InChI=1S/C41H46F3N5O2/c42-41(43,44)36-15-12-30(13-16-36)33-14-17-38-34(25-33)26-35(40(50)51)27-39(38)32-10-8-29(9-11-32)31-18-23-48(24-19-31)21-6-3-7-37-28-49(47-46-37)22-5-2-1-4-20-45/h8-17,25-28,31H,1-7,18-24,45H2,(H,50,51)
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 28n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]Rauwolscine from human adrenergic alpha2A receptor expressed in MDCK cell membranes after 90 mins by scintillation counting metho...

J Med Chem 61: 4860-4882 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00168
BindingDB Entry DOI: 10.7270/Q2X069NH
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523529
PNG
(CHEMBL4551648)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc\c(=N/OCc2ccc(cc2)C(F)(F)F)[nH]c1=O |r|
Show InChI InChI=1S/C18H22F3N3O10P2/c19-18(20,21)12-3-1-11(2-4-12)8-32-23-15-5-6-24(17(26)22-15)16-7-13(25)14(34-16)9-33-36(30,31)10-35(27,28)29/h1-6,13-14,16,25H,7-10H2,(H,30,31)(H,22,23,26)(H2,27,28,29)/t13-,14+,16+/m0/s1
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 30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523528
PNG
(CHEMBL4470616)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(F)\c(=N/OCc2ccccc2)[nH]c1=O |r|
Show InChI InChI=1S/C17H22FN3O11P2/c18-11-6-21(17(24)19-15(11)20-30-7-10-4-2-1-3-5-10)16-14(23)13(22)12(32-16)8-31-34(28,29)9-33(25,26)27/h1-6,12-14,16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27)/t12-,13-,14-,16-/m1/s1
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 85n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523545
PNG
(CHEMBL4538320)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15ClN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 87n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523552
PNG
(CHEMBL4561816)
Show SMILES Nc1ncnc2n(ccc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H18N4O9P2/c13-10-6-1-2-16(11(6)15-4-14-10)12-9(18)8(17)7(25-12)3-24-27(22,23)5-26(19,20)21/h1-2,4,7-9,12,17-18H,3,5H2,(H,22,23)(H2,13,14,15)(H2,19,20,21)/t7-,8-,9-,12-/m1/s1
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 89n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523532
PNG
(CHEMBL4457058)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15BrN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 89n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444918
PNG
(CHEMBL3099753)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O5/c1-37-17-22(14-19-6-11-23(33)12-7-19)31-28(34)27-16-25(29(35)36)24-15-20(8-13-26(24)32-27)3-2-18-4-9-21(30)10-5-18/h2-13,15-16,22,33H,14,17H2,1H3,(H,31,34)(H,35,36)/b3-2+/t22-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444921
PNG
(CHEMBL3099750)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H24ClN3O5/c1-31-27(35)25(15-19-6-11-21(34)12-7-19)33-28(36)26-16-23(29(37)38)22-14-18(8-13-24(22)32-26)3-2-17-4-9-20(30)10-5-17/h2-14,16,25,34H,15H2,1H3,(H,31,35)(H,33,36)(H,37,38)/b3-2+/t25-/m0/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444933
PNG
(CHEMBL3099763)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444932
PNG
(CHEMBL3099764)
Show SMILES CCCCCCc1ccc2nc(cc(C(O)=O)c2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC |r|
Show InChI InChI=1S/C27H30N2O6/c1-3-4-5-6-7-17-10-13-22-20(14-17)21(26(32)33)16-23(28-22)25(31)29-24(27(34)35-2)15-18-8-11-19(30)12-9-18/h8-14,16,24,30H,3-7,15H2,1-2H3,(H,29,31)(H,32,33)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444919
PNG
(CHEMBL3099752)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-15-20(11-16-5-8-21(34)9-6-16)32-26(35)25-14-23(27(36)37)22-13-18(7-10-24(22)33-25)17-3-2-4-19(12-17)28(29,30)31/h2-10,12-14,20,34H,11,15H2,1H3,(H,32,35)(H,36,37)/t20-/m0/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523521
PNG
(CHEMBL4299847)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc\c(=N\OCc2ccccc2)[nH]c1=O |r|
Show InChI InChI=1S/C17H23N3O11P2/c21-14-12(9-30-33(27,28)10-32(24,25)26)31-16(15(14)22)20-7-6-13(18-17(20)23)19-29-8-11-4-2-1-3-5-11/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H,18,19,23)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
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 112n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444941
PNG
(CHEMBL3099755)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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 140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444920
PNG
(CHEMBL3099751)
Show SMILES CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C30H26ClN3O5/c1-34(2)29(37)27(16-20-7-12-22(35)13-8-20)33-28(36)26-17-24(30(38)39)23-15-19(9-14-25(23)32-26)4-3-18-5-10-21(31)11-6-18/h3-15,17,27,35H,16H2,1-2H3,(H,33,36)(H,38,39)/b4-3+/t27-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50319142
PNG
(5-Iodouridine5'-Methylenediphosphate Triethylammon...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15IN2O11P2/c11-4-1-13(10(17)12-8(4)16)9-7(15)6(14)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,14-15H,2-3H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 162n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM18136
PNG
(ADP, alpha beta-me | AMPCPP | [({[(2R,3S,4R,5R)-5-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
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 167n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444938
PNG
(CHEMBL3099758)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H20Cl2N2O6/c1-37-27(36)24(8-14-2-5-19(32)6-3-14)31-25(33)23-13-21(26(34)35)20-11-15(4-7-22(20)30-23)16-9-17(28)12-18(29)10-16/h2-7,9-13,24,32H,8H2,1H3,(H,31,33)(H,34,35)/t24-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523547
PNG
(CHEMBL1198873)
Show SMILES CO\N=c1\ccn([C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]1 |r|
Show InChI InChI=1S/C11H19N3O11P2/c1-23-13-7-2-3-14(11(17)12-7)10-9(16)8(15)6(25-10)4-24-27(21,22)5-26(18,19)20/h2-3,6,8-10,15-16H,4-5H2,1H3,(H,21,22)(H,12,13,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
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 257n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523523
PNG
(CHEMBL4440236)
Show SMILES CCn1c(=O)n(cc\c1=N/OCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H27N3O11P2/c1-2-21-15(20-31-10-13-6-4-3-5-7-13)8-9-22(19(21)25)18-17(24)16(23)14(33-18)11-32-35(29,30)12-34(26,27)28/h3-9,14,16-18,23-24H,2,10-12H2,1H3,(H,29,30)(H2,26,27,28)/b20-15+/t14-,16-,17-,18-/m1/s1
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 262n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523550
PNG
(CHEMBL4462889)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(C#C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16N2O11P2/c1-2-6-3-14(12(18)13-10(6)17)11-9(16)8(15)7(25-11)4-24-27(22,23)5-26(19,20)21/h1,3,7-9,11,15-16H,4-5H2,(H,22,23)(H,13,17,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1
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 276n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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 300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523514
PNG
(CHEMBL4474742)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]\c1=N\OCc1ccccc1 |r|
Show InChI InChI=1S/C18H25N3O11P2/c1-11-7-21(18(24)19-16(11)20-30-8-12-5-3-2-4-6-12)17-15(23)14(22)13(32-17)9-31-34(28,29)10-33(25,26)27/h2-7,13-15,17,22-23H,8-10H2,1H3,(H,28,29)(H,19,20,24)(H2,25,26,27)/t13-,14-,15-,17-/m1/s1
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 321n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523541
PNG
(CHEMBL3606109)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H18N2O11P2/c1-5-2-13(11(17)12-9(5)16)10-8(15)7(14)6(24-10)3-23-26(21,22)4-25(18,19)20/h2,6-8,10,14-15H,3-4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
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 338n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523519
PNG
(CHEMBL4441328)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H16FN3O10P2/c11-4-1-14(10(17)13-8(4)12)9-7(16)6(15)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,15-16H,2-3H2,(H,21,22)(H2,12,13,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 349n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))		BDBM50456166
PNG
(CHEMBL4216870)
Show SMILES NCCCCCCn1cc(CCCCN2CCC(CC2)c2ccc(cc2)-c2cc(cc3cc(ccc23)-c2ccc(cc2)C(F)(F)F)C(O)=O)nn1
Show InChI InChI=1S/C41H46F3N5O2/c42-41(43,44)36-15-12-30(13-16-36)33-14-17-38-34(25-33)26-35(40(50)51)27-39(38)32-10-8-29(9-11-32)31-18-23-48(24-19-31)21-6-3-7-37-28-49(47-46-37)22-5-2-1-4-20-45/h8-17,25-28,31H,1-7,18-24,45H2,(H,50,51)
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 365n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]-Iodoaminopotentidine from human histamine H2 receptor expressed in HEK293T cell membranes after 90 mins by scintillation count...

J Med Chem 61: 4860-4882 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00168
BindingDB Entry DOI: 10.7270/Q2X069NH
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523533
PNG
(CHEMBL4574475)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)CP(O)(O)=O)n1cc(C(Cl)=C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H17ClN2O11P2/c1-5(13)6-2-15(12(19)14-10(6)18)11-9(17)8(16)7(26-11)3-25-28(23,24)4-27(20,21)22/h2,7-9,11,16-17H,1,3-4H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t7-,8-,9-,11-/m1/s1
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 424n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50543252
PNG
(CHEMBL4642215)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cc(c1)-c1cn(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C23H15F3N4O3/c24-23(25,26)18-5-7-19(8-6-18)30-12-20(28-29-30)16-9-15(10-17(11-16)22(32)33)13-1-3-14(4-2-13)21(27)31/h1-12H,(H2,27,31)(H,32,33)
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 500n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)

J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523543
PNG
(CHEMBL4436640)
Show SMILES Nc1nc(=O)n(cc1I)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H16IN3O10P2/c11-4-1-14(10(17)13-8(4)12)9-7(16)6(15)5(24-9)2-23-26(21,22)3-25(18,19)20/h1,5-7,9,15-16H,2-3H2,(H,21,22)(H2,12,13,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
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 502n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM50541998
PNG
(CHEMBL4642592)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
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 510n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to TSPO receptor (unknown origin)

J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50523508
PNG
(CHEMBL4543740)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)CP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H18N2O10P2/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(23-9)4-22-25(20,21)5-24(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
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 639n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as subs...

J Med Chem 62: 3677-3695 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00164
BindingDB Entry DOI: 10.7270/Q2M61PNF
More data for this
Ligand-Target Pair
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