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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'dumontet' and Initial = 'c'   
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
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500514
PNG
(CHEMBL3746819)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1ccccc1-c1ccc(cc1)-n1cccc1
Show InChI InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)18-6-2-1-5-17(18)15-7-9-16(10-8-15)28-11-3-4-12-28/h1-14H,(H2,23,24,25,26,27,29)
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 4.60E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate h...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM68391
PNG
((2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hy...)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1
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 5.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive type of inhibition of human 5'-nucleotidase using IMP as substrate assessed as inhibitor constant for free enzyme by Lineweaver-Burk plot...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522285
PNG
(CHEMBL4549109)
Show SMILES CCOP([O-])(=O)Cn1cnc(c1)-c1cccc(c1)-c1cccc(c1)C(=O)Nc1ncnc2nc[nH]c12
Show InChI InChI=1S/C24H22N7O4P/c1-2-35-36(33,34)15-31-11-20(29-14-31)18-7-3-5-16(9-18)17-6-4-8-19(10-17)24(32)30-23-21-22(26-12-25-21)27-13-28-23/h3-14H,2,15H2,1H3,(H,33,34)(H2,25,26,27,28,30,32)/p-1
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 5.36E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for free enzyme using varying level of IMP as substrate by...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522285
PNG
(CHEMBL4549109)
Show SMILES CCOP([O-])(=O)Cn1cnc(c1)-c1cccc(c1)-c1cccc(c1)C(=O)Nc1ncnc2nc[nH]c12
Show InChI InChI=1S/C24H22N7O4P/c1-2-35-36(33,34)15-31-11-20(29-14-31)18-7-3-5-16(9-18)17-6-4-8-19(10-17)24(32)30-23-21-22(26-12-25-21)27-13-28-23/h3-14H,2,15H2,1H3,(H,33,34)(H2,25,26,27,28,30,32)/p-1
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 5.82E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analys...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500511
PNG
(CHEMBL3746624)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1cccc(c1)-n1cccc1
Show InChI InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-7-3-5-15(11-17)16-6-4-8-18(12-16)28-9-1-2-10-28/h1-14H,(H2,23,24,25,26,27,29)
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 7.90E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate h...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522288
PNG
(CHEMBL4518527)
Show SMILES OC(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
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 8.43E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analys...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 8.93E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analys...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM68391
PNG
((2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hy...)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1
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 9.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Non-competitive type of inhibition of human 5'-nucleotidase using IMP as substrate assessed as inhibitor constant for enzyme substrate complex by Lin...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 9.50E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate hydro...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 9.50E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of 5'-nucleotidase (unknown origin) using varying level of IMP as substrate by Lineweaver-Burk plot analysis

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522288
PNG
(CHEMBL4518527)
Show SMILES OC(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
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 9.95E+5n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for free enzyme using varying level of IMP as substrate by...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522286
PNG
(CHEMBL3237671)
Show SMILES [Na;v0+].[Na;v0+].[H][C@@]1([#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]1-[#8])-n1ccc(-[#7])nc1=O)[#6@H](-[#8])-[#6]P([#8-])([#8-])=O |r|
Show InChI InChI=1S/C10H16N3O8P.2Na/c11-5-1-2-13(10(17)12-5)9-7(16)6(15)8(21-9)4(14)3-22(18,19)20;;/h1-2,4,6-9,14-16H,3H2,(H2,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6+,7-,8-,9-;;/m1../s1
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 1.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of 5'-nucleotidase (unknown origin) using varying level of IMP as substrate by Lineweaver-Burk plot analysis

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522285
PNG
(CHEMBL4549109)
Show SMILES CCOP([O-])(=O)Cn1cnc(c1)-c1cccc(c1)-c1cccc(c1)C(=O)Nc1ncnc2nc[nH]c12
Show InChI InChI=1S/C24H22N7O4P/c1-2-35-36(33,34)15-31-11-20(29-14-31)18-7-3-5-16(9-18)17-6-4-8-19(10-17)24(32)30-23-21-22(26-12-25-21)27-13-28-23/h3-14H,2,15H2,1H3,(H,33,34)(H2,25,26,27,28,30,32)/p-1
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 1.35E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot anal...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 1.48E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for free enzyme using varying level of IMP as substrate by...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500513
PNG
(CHEMBL3746419)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1ccccc1-c1cccc(c1)-n1cccc1
Show InChI InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)18-9-2-1-8-17(18)15-6-5-7-16(12-15)28-10-3-4-11-28/h1-14H,(H2,23,24,25,26,27,29)
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 1.65E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate h...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522288
PNG
(CHEMBL4518527)
Show SMILES OC(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
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 1.65E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot anal...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522285
PNG
(CHEMBL4549109)
Show SMILES CCOP([O-])(=O)Cn1cnc(c1)-c1cccc(c1)-c1cccc(c1)C(=O)Nc1ncnc2nc[nH]c12
Show InChI InChI=1S/C24H22N7O4P/c1-2-35-36(33,34)15-31-11-20(29-14-31)18-7-3-5-16(9-18)17-6-4-8-19(10-17)24(32)30-23-21-22(26-12-25-21)27-13-28-23/h3-14H,2,15H2,1H3,(H,33,34)(H2,25,26,27,28,30,32)/p-1
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 2.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot ana...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500510
PNG
(CHEMBL3746211)
Show SMILES [Na;v0+].[Na;v0+].[#8-]S(=O)(=O)c1ccc2-[#6](=O)-c3cc(ccc3-[#6](=O)-c2c1)S([#8-])(=O)=O
Show InChI InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
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 2.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate hydrolysis by rap...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500510
PNG
(CHEMBL3746211)
Show SMILES [Na;v0+].[Na;v0+].[#8-]S(=O)(=O)c1ccc2-[#6](=O)-c3cc(ccc3-[#6](=O)-c2c1)S([#8-])(=O)=O
Show InChI InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
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 2.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of 5'-nucleotidase (unknown origin) using varying level of IMP as substrate by Lineweaver-Burk plot analysis

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522287
PNG
(CHEMBL4438573)
Show SMILES OP(O)(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
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 2.43E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analys...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522287
PNG
(CHEMBL4438573)
Show SMILES OP(O)(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
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 2.43E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for free enzyme using varying level of IMP as substrate by...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 2.44E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot anal...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522288
PNG
(CHEMBL4518527)
Show SMILES OC(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
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 2.52E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot ana...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Cytosolic purine 5'-nucleotidase


(Homo sapiens)		BDBM50500512
PNG
(CHEMBL3746515)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,19,20,21,22,23,24)
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 2.78E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate hydro...

J Med Chem 58: 9680-96 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01616
BindingDB Entry DOI: 10.7270/Q2SF3062
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 3.36E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot ana...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522287
PNG
(CHEMBL4438573)
Show SMILES OP(O)(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
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 4.98E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot anal...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50500515
PNG
(CHEMBL3747390)
Show SMILES O=C(Nc1ncnc2[nH]cnc12)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11H,(H2,19,20,21,22,23,24)
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 6.27E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for enzyme substrate complex using varying level of IMP as...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522287
PNG
(CHEMBL4438573)
Show SMILES OP(O)(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C19H16N5O4P/c25-19(15-8-4-7-14(9-15)13-5-2-1-3-6-13)23-17-16-18(21-10-20-17)24(11-22-16)12-29(26,27)28/h1-11H,12H2,(H2,26,27,28)(H,20,21,23,25)
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 6.97E+6n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot ana...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50522288
PNG
(CHEMBL4518527)
Show SMILES OC(=O)Cn1cnc2c(NC(=O)c3cccc(c3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
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 1.13E+7n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for enzyme substrate complex using varying level of IMP as...

Eur J Med Chem 168: 28-44 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.040
BindingDB Entry DOI: 10.7270/Q25D8W8P
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCdelta/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCgamma (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCdelta/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCbeta/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50470564
PNG
(CHEMBL4287314)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H]1F |r|
Show InChI InChI=1S/C11H15ClFN5O8P2/c12-11-16-8(14)6-9(17-11)18(2-15-6)10-5(13)7(19)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4-5,7,10,19H,1,3H2,(H,23,24)(H2,14,16,17)(H2,20,21,22)/t4-,5+,7-,10-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of recombinant CD73 (27 to 549 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conv...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326928
PNG
((2S,4R)-tert-butyl 4-(benzyloxy)-2-(((S)-6-(benzyl...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H51N3O7/c1-34(2,3)44-31(39)30(19-13-14-20-36-32(40)43-25-27-17-11-8-12-18-27)37-22-28-21-29(42-24-26-15-9-7-10-16-26)23-38(28)33(41)45-35(4,5)6/h7-12,15-18,28-30,37H,13-14,19-25H2,1-6H3,(H,36,40)/t28-,29+,30-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50470564
PNG
(CHEMBL4287314)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H]1F |r|
Show InChI InChI=1S/C11H15ClFN5O8P2/c12-11-16-8(14)6-9(17-11)18(2-15-6)10-5(13)7(19)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4-5,7,10,19H,1,3H2,(H,23,24)(H2,14,16,17)(H2,20,21,22)/t4-,5+,7-,10-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent b...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCgamma (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50193013
PNG
(Duvelisib | INK-1147 | INK-1197 | IPI-145)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCalpha/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCbeta/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326930
PNG
((2S,4R)-tert-butyl 4-(benzyloxy)-2-((S)-6-(benzylo...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H49N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
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n/an/a 730n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326931
PNG
((2S,4R)-tert-butyl 2-((S)-6-(benzyloxycarbonylamin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCC1CCCCC1 |r|
Show InChI InChI=1S/C35H55N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h8,11-12,17-18,25,27-29H,7,9-10,13-16,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326927
PNG
((S)-tert-butyl 2-((S)-4-(benzyloxy)-2-(tert-butoxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326926
PNG
((5S)-tert-butyl 5-(tert-butoxycarbonylamino)-6-(4-...)
Show SMILES CC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H43NO8S/c1-29(2,3)38-22-17-15-21(16-18-22)19-24(32-28(35)40-31(7,8)9)27(34)25(20-26(33)39-30(4,5)6)41(36,37)23-13-11-10-12-14-23/h10-18,24-25H,19-20H2,1-9H3,(H,32,35)/t24-,25?/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326929
PNG
((2S,4R)-tert-butyl 2-((S)-6-(benzyloxycarbonylamin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OC(=O)C1CCCCC1 |r|
Show InChI InChI=1S/C35H53N3O9/c1-34(2,3)46-31(41)27(19-13-14-20-36-32(42)44-23-24-15-9-7-10-16-24)37-29(39)28-21-26(22-38(28)33(43)47-35(4,5)6)45-30(40)25-17-11-8-12-18-25/h7,9-10,15-16,25-28H,8,11-14,17-23H2,1-6H3,(H,36,42)(H,37,39)/t26-,27+,28+/m1/s1
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n/an/a 1.68E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCalpha/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50470563
PNG
(CHEMBL4283386)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)CP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C11H16ClN5O8P2/c12-11-15-9(13)8-10(16-11)17(3-14-8)7-1-5(18)6(25-7)2-24-27(22,23)4-26(19,20)21/h3,5-7,18H,1-2,4H2,(H,22,23)(H2,13,15,16)(H2,19,20,21)/t5-,6+,7+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent b...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50470565
PNG
(CHEMBL4276670)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C11H16FN5O9P2/c12-11-15-8(13)5-9(16-11)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,13,15,16)(H2,20,21,22)/t4-,6-,7+,10-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent b...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		BDBM50470564
PNG
(CHEMBL4287314)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H]1F |r|
Show InChI InChI=1S/C11H15ClFN5O8P2/c12-11-16-8(14)6-9(17-11)18(2-15-6)10-5(13)7(19)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4-5,7,10,19H,1,3H2,(H,23,24)(H2,14,16,17)(H2,20,21,22)/t4-,5+,7-,10-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of CD73 in human MDA-MB-231 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))		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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n/an/a 3.80E+3n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of recombinant CD73 (27 to 549 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conv...

Eur J Med Chem 157: 1051-1055 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.035
BindingDB Entry DOI: 10.7270/Q2QJ7M16
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50467362
PNG
(CHEMBL4287949)
Show SMILES COc1cc(OC)c(\C=C\C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1
Show InChI InChI=1S/C26H33NO7/c1-27-11-9-16(10-12-27)24-22(33-5)15-23(34-6)25(26(24)29)19(28)8-7-18-20(31-3)13-17(30-2)14-21(18)32-4/h7-8,13-16,29H,9-12H2,1-6H3/b8-7+
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n/an/a 7.20E+3n/an/an/an/an/an/a



INSERM 1052/CNRS 5286/University of Lyon

Curated by ChEMBL


Assay Description
Inhibition of PI3KCdelta/PIK3R1 (unknown origin)

Eur J Med Chem 158: 405-413 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.033
BindingDB Entry DOI: 10.7270/Q2KS6V81
More data for this
Ligand-Target Pair
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