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Compile Data Set for Download or QSAR

Found 7 hits with Last Name = 'oscar' and Initial = 'j'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442939
PNG
(CHEMBL3087158)
Show SMILES B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31-/m1/s1
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PubMed
500n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442938
PNG
(CHEMBL3087159)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31+/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442936
PNG
(CHEMBL3087166)
Show SMILES B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O |r|
Show InChI InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50315826
PNG
(CHEMBL1094568 | [({[(2R,3S,4R,5R)-5-[6-amino-2-(me...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C12H17F2N5O9P2S/c1-31-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(28-10)2-27-30(25,26)12(13,14)29(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
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2.60E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442935
PNG
(CHEMBL3087167)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O |r|
Show InChI InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33+/m1/s1
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PubMed
2.80E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50315822
PNG
(({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C12H18F2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442937
PNG
(CHEMBL3087160)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(SC)nc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C12H21BN5O11P3S/c1-33-12-16-9(14)6-10(17-12)18(3-15-6)11-8(20)7(19)5(28-11)2-27-32(13,26)29-31(24,25)4-30(21,22)23/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8-,11-,32+/m1/s1
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PubMed
5.60E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair