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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50015166   
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
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583394
PNG
(CHEMBL5081267)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(I)cc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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0.436n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583393
PNG
(CHEMBL5083600)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(Br)cc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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0.441n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583396
PNG
(CHEMBL5074970)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)S(F)(F)(F)(F)F)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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0.511n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583400
PNG
(CHEMBL5078828)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(=O)NCCN)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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0.626n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583392
PNG
(CHEMBL5080841)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(Cl)cc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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0.673n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583397
PNG
(CHEMBL5086866)
Show SMILES CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO\N=c2\ccn([C@@H]3O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1 |r|
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0.848n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583389
PNG
(CHEMBL5076916)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cc1ccc(CO\N=c2\ccn([C@@H]3O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1 |r|
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0.894n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583391
PNG
(CHEMBL5081442)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(F)cc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583395
PNG
(CHEMBL5084248)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(F)(F)F)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583388
PNG
(CHEMBL5081604)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1cccc(c1)C(F)(F)F)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583387
PNG
(CHEMBL5079813)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1cccc(Cl)c1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583386
PNG
(CHEMBL5094601)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccccc1Cl)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583401
PNG
(CHEMBL5089752)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(=O)NCCCCN)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583399
PNG
(CHEMBL5076275)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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1.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50546335
PNG
(CHEMBL4755577)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
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PDB
Article
PubMed
2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant soluble CD73 assessed as inhibition constant by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583402
PNG
(CHEMBL5076684)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCOC(=O)CCNC(=O)c1ccc(CO\N=c2\ccn([C@@H]3O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1 |r|
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583403
PNG
(CHEMBL5070874)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(=O)NCCC(O)=O)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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2.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583390
PNG
(CHEMBL5093165)
Show SMILES CCN(CC)CC.CCN(CC)CC.CCc1ccc(CO\N=c2\ccn([C@@H]3O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1 |r|
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3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583398
PNG
(CHEMBL5092522)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\OCc1ccc(cc1)C(O)=O)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583404
PNG
(CHEMBL5077925)
Show SMILES CCN(CC)CC.CCN(CC)CC.[H][C@]12C[C@@]1(COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2n1cc\c(=N\OCc2ccc(Cl)cc2)n(C)c1=O |r|
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59n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583405
PNG
(CHEMBL5083016)
Show SMILES CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n(cc\c1=N\C(=O)NCc1ccccc1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
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72n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
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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Article
PubMed
88n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant soluble CD73 assessed as inhibition constant by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
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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2.54E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50583406
PNG
(CHEMBL5075093)
Show SMILES CCN(CC)CC.CCN(CC)CC.[H][C@]12C[C@@]1(COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2n1ccc(=O)[nH]c1=O |r|
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>5.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble CD73 assessed as inhibition constant


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01852
BindingDB Entry DOI: 10.7270/Q2ZS31D5
More data for this
Ligand-Target Pair