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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] glycohydrolase'   
Target
(Institution)
LigandTarget
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
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50350107
PNG
(CHEMBL1230692)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370277
PNG
(CHEMBL610722)
Show SMILES Nc1ncnc2n(C3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(N=[N+]=[N-])nc12
Show InChI InChI=1S/C15H23N9O12P2/c16-12-8-13(20-4-19-12)24(15(21-8)22-23-17)14-11(28)10(27)7(35-14)3-34-38(31,32)36-37(29,30)33-2-5-9(26)6(25)1-18-5/h4-7,9-11,14,18,25-28H,1-3H2,(H,29,30)(H,31,32)(H2,16,19,20)/t5-,6+,7-,9-,10-,11-,14?/m1/s1
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n/an/a 390n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370277
PNG
(CHEMBL610722)
Show SMILES Nc1ncnc2n(C3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(N=[N+]=[N-])nc12
Show InChI InChI=1S/C15H23N9O12P2/c16-12-8-13(20-4-19-12)24(15(21-8)22-23-17)14-11(28)10(27)7(35-14)3-34-38(31,32)36-37(29,30)33-2-5-9(26)6(25)1-18-5/h4-7,9-11,14,18,25-28H,1-3H2,(H,29,30)(H,31,32)(H2,16,19,20)/t5-,6+,7-,9-,10-,11-,14?/m1/s1
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n/an/a 440n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50350107
PNG
(CHEMBL1230692)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50350107
PNG
(CHEMBL1230692)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370276
PNG
(CHEMBL608370)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2C[C@@H](O)CN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7?,8-,9-,11-,12-,15?/m1/s1
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n/an/a 3.07E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370276
PNG
(CHEMBL608370)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2C[C@@H](O)CN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7?,8-,9-,11-,12-,15?/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370280
PNG
(CHEMBL611597)
Show SMILES NCCCCCCNc1nc2c(N)ncnc2n1C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H38N8O12P2/c22-5-3-1-2-4-6-24-21-28-14-18(23)26-10-27-19(14)29(21)20-17(33)16(32)13(40-20)9-39-43(36,37)41-42(34,35)38-8-11-15(31)12(30)7-25-11/h10-13,15-17,20,25,30-33H,1-9,22H2,(H,24,28)(H,34,35)(H,36,37)(H2,23,26,27)/t11-,12+,13-,15-,16-,17-,20?/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370283
PNG
(CHEMBL608371)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O10P2/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(30-15)5-29-33(26,27)31-32(24,25)28-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H,24,25)(H,26,27)(H2,16,18,19)/t8?,9-,11-,12-,15?/m1/s1
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n/an/a 1.92E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370283
PNG
(CHEMBL608371)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2CCCN2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O10P2/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(30-15)5-29-33(26,27)31-32(24,25)28-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H,24,25)(H,26,27)(H2,16,18,19)/t8?,9-,11-,12-,15?/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370282
PNG
(CHEMBL611596)
Show SMILES Nc1ncnc2n(C3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C21H27ClN6O12P2S/c22-9-1-3-10(4-2-9)43-21-27-14-18(23)25-8-26-19(14)28(21)20-17(32)16(31)13(39-20)7-38-42(35,36)40-41(33,34)37-6-11-15(30)12(29)5-24-11/h1-4,8,11-13,15-17,20,24,29-32H,5-7H2,(H,33,34)(H,35,36)(H2,23,25,26)/t11-,12+,13-,15-,16-,17-,20?/m1/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370281
PNG
(CHEMBL611304)
Show SMILES Nc1nc(N=[N+]=[N-])nc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H23N9O12P2/c16-12-8-13(21-15(20-12)22-23-17)24(4-19-8)14-11(28)10(27)7(35-14)3-34-38(31,32)36-37(29,30)33-2-5-9(26)6(25)1-18-5/h4-7,9-11,14,18,25-28H,1-3H2,(H,29,30)(H,31,32)(H2,16,20,21)/t5-,6+,7-,9-,10-,11-,14?/m1/s1
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n/an/a 1.48E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370281
PNG
(CHEMBL611304)
Show SMILES Nc1nc(N=[N+]=[N-])nc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H23N9O12P2/c16-12-8-13(21-15(20-12)22-23-17)24(4-19-8)14-11(28)10(27)7(35-14)3-34-38(31,32)36-37(29,30)33-2-5-9(26)6(25)1-18-5/h4-7,9-11,14,18,25-28H,1-3H2,(H,29,30)(H,31,32)(H2,16,20,21)/t5-,6+,7-,9-,10-,11-,14?/m1/s1
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n/an/a 2.90E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370278
PNG
(CHEMBL608667)
Show SMILES CCCCCCNc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H36N6O12P2/c1-2-3-4-5-6-22-19-15-20(25-10-24-19)27(11-26-15)21-18(31)17(30)14(38-21)9-37-41(34,35)39-40(32,33)36-8-12-16(29)13(28)7-23-12/h10-14,16-18,21,23,28-31H,2-9H2,1H3,(H,32,33)(H,34,35)(H,22,24,25)/t12?,13-,14+,16+,17+,18+,21?/m0/s1
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n/an/a 5.10E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370284
PNG
(CHEMBL608972)
Show SMILES Nc1ncnc2n(C3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(NCCCCCCNC(=O)C(F)(F)F)nc12
Show InChI InChI=1S/C23H37F3N8O13P2/c24-23(25,26)21(39)28-5-3-1-2-4-6-29-22-33-14-18(27)31-10-32-19(14)34(22)20-17(38)16(37)13(46-20)9-45-49(42,43)47-48(40,41)44-8-11-15(36)12(35)7-30-11/h10-13,15-17,20,30,35-38H,1-9H2,(H,28,39)(H,29,33)(H,40,41)(H,42,43)(H2,27,31,32)/t11-,12+,13-,15-,16-,17-,20?/m1/s1
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n/an/a 5.70E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370279
PNG
(CHEMBL611306)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O13P2/c16-15-19-12-8(13(26)20-15)18-4-21(12)14-11(25)10(24)7(33-14)3-32-36(29,30)34-35(27,28)31-2-5-9(23)6(22)1-17-5/h4-7,9-11,14,17,22-25H,1-3H2,(H,27,28)(H,29,30)(H3,16,19,20,26)/t5?,6-,7+,9+,10+,11+,14?/m0/s1
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n/an/a 9.70E+5n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit recombinant bovine polyadenosine diphosphoribose glycohydrolase catalytic fragment (rPARG-CF)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370279
PNG
(CHEMBL611306)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)OCC2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H24N6O13P2/c16-15-19-12-8(13(26)20-15)18-4-21(12)14-11(25)10(24)7(33-14)3-32-36(29,30)34-35(27,28)31-2-5-9(23)6(22)1-17-5/h4-7,9-11,14,17,22-25H,1-3H2,(H,27,28)(H,29,30)(H3,16,19,20,26)/t5?,6-,7+,9+,10+,11+,14?/m0/s1
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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] glycohydrolase


(Bos taurus)
BDBM50370275
PNG
(CHEMBL608372)
Show SMILES O[C@H]1CNC(COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(NCc4ccccc4)ncnc23)[C@H]1O
Show InChI InChI=1S/C22H30N6O12P2/c29-14-7-23-13(17(14)30)8-37-41(33,34)40-42(35,36)38-9-15-18(31)19(32)22(39-15)28-11-27-16-20(25-10-26-21(16)28)24-6-12-4-2-1-3-5-12/h1-5,10-11,13-15,17-19,22-23,29-32H,6-9H2,(H,33,34)(H,35,36)(H,24,25,26)/t13?,14-,15+,17+,18+,19+,22?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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AffyNet 
CHEMBL
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PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit bovine thymus polyadenosine diphosphoribose glycohydrolase (bPARG)


J Med Chem 46: 4322-32 (2003)

More data for this
Ligand-Target Pair