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Compile Data Set for Download or QSAR

Found 244 hits from Bar-Ilan University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine deaminase


(Homo sapiens (human))
BDBM50378885
PNG
(CHEMBL1651378)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h2,4-9,16-18H,1,3H2/t6-,7-,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50378886
PNG
(CHEMBL1651377)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3-6,8-9,11,16-19H,2H2/t5-,6+,8+,9+,11+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019296
PNG
(CHEMBL3289396)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-28(19,20)4-29(21,22)27-30(23,24)31/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,31)/t5-,7-,8-,11-/m1/s1
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20n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335313
PNG
(8-aza-nebularine | CHEMBL1651380)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1nnc2cncnc12
Show InChI InChI=1S/C9H11N5O4/c15-2-5-6(16)7(17)9(18-5)14-8-4(12-13-14)1-10-3-11-8/h1,3,5-7,9,15-17H,2H2/t5-,6-,7-,9-/m1/s1
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40n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50335313
PNG
(8-aza-nebularine | CHEMBL1651380)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1nnc2cncnc12
Show InChI InChI=1S/C9H11N5O4/c15-2-5-6(16)7(17)9(18-5)14-8-4(12-13-14)1-10-3-11-8/h1,3,5-7,9,15-17H,2H2/t5-,6-,7-,9-/m1/s1
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40n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50060165
PNG
((2R,3R,4S,5R)-2-(7-Amino-imidazo[4,5-b]pyridin-3-y...)
Show SMILES Nc1ccnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
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100n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019294
PNG
(CHEMBL3289394)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=S)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16Cl2N5O11P3S/c12-11(13,30(21,22)23)31(24,25)29-32(26,33)27-1-4-6(19)7(20)10(28-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20H,1H2,(H,24,25)(H,26,33)(H2,14,15,16)(H2,21,22,23)/t4-,6-,7-,10-,32+/m1/s1
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685n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019292
PNG
(CHEMBL3289393)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=S)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-30(24,31)27-29(22,23)4-28(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,31)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-,30-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335309
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(methylthio)-...)
Show SMILES CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H14N4O4S/c1-20-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7-,8-,10-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335312
PNG
((2R,3R,4S,5R)-2-(2-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6-,7-,9-/m1/s1
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4.20E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019291
PNG
(CHEMBL3289392)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=S)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-30(24,31)27-29(22,23)4-28(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,31)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-,30+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019291
PNG
(CHEMBL3289392)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=S)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-30(24,31)27-29(22,23)4-28(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,31)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-,30+/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate assessed as dissociation constant for enzyme-inhibitor-substrate complex after 20 mins...


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50300878
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(hexylthio)-9H-purin-9-...)
Show SMILES CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H25N5O4S/c1-2-3-4-5-6-26-16-19-13(17)10-14(20-16)21(8-18-10)15-12(24)11(23)9(7-22)25-15/h8-9,11-12,15,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50300874
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9...)
Show SMILES Nc1nc(SCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335293
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(butylthio)-9H-purin-9-...)
Show SMILES CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
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6.60E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335291
PNG
(9-(beta-D-ribofuranosyl)purine | CHEMBL1399702 | n...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50335291
PNG
(9-(beta-D-ribofuranosyl)purine | CHEMBL1399702 | n...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12
Show InChI InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347446
PNG
(CHEMBL1802095)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335294
PNG
((2R,3R,4S,5R)-2-(7-Amino-5-(hexylthio)-3H-[1,2,3]t...)
Show SMILES CCCCCCSc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H24N6O4S/c1-2-3-4-5-6-26-15-17-12(16)9-13(18-15)21(20-19-9)14-11(24)10(23)8(7-22)25-14/h8,10-11,14,22-24H,2-7H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50300882
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...)
Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
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1.14E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347447
PNG
(CHEMBL1802096)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019295
PNG
(CHEMBL3289395)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=S)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16Cl2N5O11P3S/c12-11(13,30(21,22)23)31(24,25)29-32(26,33)27-1-4-6(19)7(20)10(28-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20H,1H2,(H,24,25)(H,26,33)(H2,14,15,16)(H2,21,22,23)/t4-,6-,7-,10-,32-/m1/s1
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1.52E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347445
PNG
(CHEMBL1802094)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 2


(Homo sapiens)
BDBM50048062
PNG
(CHEMBL3314932)
Show SMILES CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C17H30N5O12P3S/c1-2-3-4-5-6-38-17-20-14(18)11-15(21-17)22(8-19-11)16-13(24)12(23)10(33-16)7-32-37(30,31)34-36(28,29)9-35(25,26)27/h8,10,12-13,16,23-24H,2-7,9H2,1H3,(H,28,29)(H,30,31)(H2,18,20,21)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP substrate


J Med Chem 57: 5919-34 (2014)


Article DOI: 10.1021/jm401933c
BindingDB Entry DOI: 10.7270/Q2B27WXX
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335306
PNG
((2R,3R,4S,5R)-2-(6-amino-8-(ethylthio)-9H-purin-9-...)
Show SMILES CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H17N5O4S/c1-2-22-12-16-6-9(13)14-4-15-10(6)17(12)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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2.25E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335298
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(propylamino)-9H-purin-...)
Show SMILES CCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C13H20N6O4/c1-2-3-15-13-17-10(14)7-11(18-13)19(5-16-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H3,14,15,17,18)/t6-,8-,9-,12-/m1/s1
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2.43E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335297
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(ethylamino)-9H-purin-9...)
Show SMILES CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C12H18N6O4/c1-2-14-12-16-9(13)6-10(17-12)18(4-15-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,2-3H2,1H3,(H3,13,14,16,17)/t5-,7-,8-,11-/m1/s1
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2.98E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347445
PNG
(CHEMBL1802094)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335300
PNG
((2R,3R,4S,5R)-2-(6-amino-8-(methylthio)-9H-purin-9...)
Show SMILES CSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O4S/c1-21-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
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3.21E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335292
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(methylthio)-9H-purin-9...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H15N5O4S/c1-21-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335296
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(methylamino)-9H-purin-...)
Show SMILES CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335308
PNG
((2R,3R,4S,5R)-2-(2-chloro-9H-purin-9-yl)-5-(hydrox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cnc(Cl)nc12
Show InChI InChI=1S/C10H11ClN4O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2/t5-,6-,7-,9-/m1/s1
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3.74E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335295
PNG
((2R,3R,4S,5R)-2-(7-Amino-5-(benzylthio)-3H-[1,2,3]...)
Show SMILES Nc1nc(SCc2ccccc2)nc2n(nnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H18N6O4S/c17-13-10-14(19-16(18-13)27-7-8-4-2-1-3-5-8)22(21-20-10)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335311
PNG
((2R,3R,4S,5R)-2-(2-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cnc(NCc3ccccc3)nc12
Show InChI InChI=1S/C17H19N5O4/c23-8-12-13(24)14(25)16(26-12)22-9-20-11-7-19-17(21-15(11)22)18-6-10-4-2-1-3-5-10/h1-5,7,9,12-14,16,23-25H,6,8H2,(H,18,19,21)/t12-,13-,14-,16-/m1/s1
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4.60E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347448
PNG
(CHEMBL1802097)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1
Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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5.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50009525
PNG
(2-CI Adenosine | 2-Chloroadenosine | 2-Chloroado |...)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12ClN5O4/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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5.45E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335310
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(methylamino)...)
Show SMILES CNc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H15N5O4/c1-12-11-13-2-5-9(15-11)16(4-14-5)10-8(19)7(18)6(3-17)20-10/h2,4,6-8,10,17-19H,3H2,1H3,(H,12,13,15)/t6-,7-,8-,10-/m1/s1
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7.60E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347448
PNG
(CHEMBL1802097)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1
Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
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8.95E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335302
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(8-methoxy-9H-pu...)
Show SMILES COc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H14N4O5/c1-19-11-14-5-2-12-4-13-9(5)15(11)10-8(18)7(17)6(3-16)20-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7-,8-,10-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335305
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(8-mercapto-9H-p...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2ncncc2[nH]c1=S
Show InChI InChI=1S/C10H12N4O4S/c15-2-5-6(16)7(17)9(18-5)14-8-4(13-10(14)19)1-11-3-12-8/h1,3,5-7,9,15-17H,2H2,(H,13,19)/t5-,6-,7-,9-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335304
PNG
((2R,3R,4S,5R)-2-(8-Amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-10-14-4-1-12-3-13-8(4)15(10)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,14)/t5-,6-,7-,9-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335303
PNG
((2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(8-(methylamino)...)
Show SMILES CNc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O4/c1-12-11-15-5-2-13-4-14-9(5)16(11)10-8(19)7(18)6(3-17)20-10/h2,4,6-8,10,17-19H,3H2,1H3,(H,12,15)/t6-,7-,8-,10-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335301
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(8-(methylthio)-...)
Show SMILES CSc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H14N4O4S/c1-20-11-14-5-2-12-4-13-9(5)15(11)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7-,8-,10-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50335307
PNG
((2R,3R,4S,5R)-2-(6-amino-8-hydroxy-9H-purin-9-yl)-...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c12
Show InChI InChI=1S/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
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1.23E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347446
PNG
(CHEMBL1802095)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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1.45E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50347447
PNG
(CHEMBL1802096)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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1.47E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019295
PNG
(CHEMBL3289395)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=S)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16Cl2N5O11P3S/c12-11(13,30(21,22)23)31(24,25)29-32(26,33)27-1-4-6(19)7(20)10(28-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20H,1H2,(H,24,25)(H,26,33)(H2,14,15,16)(H2,21,22,23)/t4-,6-,7-,10-,32-/m1/s1
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1.92E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate assessed as dissociation constant for enzyme-inhibitor-substrate complex after 20 mins...


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens)
BDBM50019296
PNG
(CHEMBL3289396)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O11P3S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(26-11)1-25-28(19,20)4-29(21,22)27-30(23,24)31/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,31)/t5-,7-,8-,11-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 using pNP-TMP as substrate after 20 mins by Dixon and Cornish-Bowden method


J Med Chem 57: 4677-91 (2014)


Article DOI: 10.1021/jm500196c
BindingDB Entry DOI: 10.7270/Q2QN68C6
More data for this
Ligand-Target Pair
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