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79 similar compounds to monomer 81292

Compile data set for download or QSAR
Wt: 329.2
BDBM10851Purchase		Wt: 347.2
BDBM11940Purchase		Wt: 427.2
BDBM11941		Wt: 347.2
BDBM18137Purchase		Wt: 427.2
BDBM31995Purchase
Wt: 346.2
BDBM61258Purchase		Wt: 357.2
BDBM81287		Wt: 423.0
BDBM81288Purchase		Wt: 328.1
BDBM81289Purchase		Wt: 426.1
BDBM82124Purchase
Wt: 1199.7
BDBM81583		Wt: 1448.9
BDBM81585		Wt: 948.4
BDBM81587		Wt: 1076.6
BDBM81589		Wt: 826.4
BDBM81592
Displayed 1 to 15 (of 78 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 79 hits for monomerid = 10851,11940,11941,18137,31995,61258,81287,81288,81289,82124,81583,81585,81587,81589,81592   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 0.230n/an/a 1.13n/an/a 4.43E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
ADORA3


(RAT)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 17.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 57.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 67.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 407-16 (2004)


Article DOI: 10.1124/jpet.103.064907
BindingDB Entry DOI: 10.7270/Q2SQ8XZR
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))		BDBM82124
PNG
(adenosine-derived inhibitor (Grp78), 1)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1
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 110 -9.49n/an/an/an/an/a7.425



Vernalis (R&D) Ltd



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...

J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Bis(5'adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM81592
PNG
(AppppA analog, 17 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP([O-])(=O)OCC(COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H33N10O18P3/c24-18-12-20(28-5-26-18)32(7-30-12)22-16(36)14(34)10(49-22)3-47-53(41,42)45-1-9(51-52(38,39)40)2-46-54(43,44)48-4-11-15(35)17(37)23(50-11)33-8-31-13-19(25)27-6-29-21(13)33/h5-11,14-17,22-23,34-37H,1-4H2,(H,41,42)(H,43,44)(H2,24,26,28)(H2,25,27,29)(H2,38,39,40)/p-4/t9?,10-,11?,14-,15-,16-,17-,22?,23-/m1/s1
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 420n/an/an/an/an/an/an/an/a



Kimmel Cancer Center



Assay Description
Inhibition assay using Fhit with ApppBODIPY.

BMC Chem Biol 1: 3 (2001)


Article DOI: 10.1186/1472-6769-1-3
BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 452n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 407-16 (2004)


Article DOI: 10.1124/jpet.103.064907
BindingDB Entry DOI: 10.7270/Q2SQ8XZR
More data for this
Ligand-Target Pair
Bis(5'adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM81587
PNG
(AppppA analog, 14 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP([O-])(=O)OCC(COP([O-])([O-])=O)(COP([O-])([O-])=O)COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H38N10O22P4/c26-19-13-21(30-7-28-19)34(9-32-13)23-17(38)15(36)11(56-23)1-50-60(46,47)54-5-25(3-52-58(40,41)42,4-53-59(43,44)45)6-55-61(48,49)51-2-12-16(37)18(39)24(57-12)35-10-33-14-20(27)29-8-31-22(14)35/h7-12,15-18,23-24,36-39H,1-6H2,(H,46,47)(H,48,49)(H2,26,28,30)(H2,27,29,31)(H2,40,41,42)(H2,43,44,45)/p-6/t11-,12?,15-,16-,17-,18-,23?,24-/m1/s1
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 900n/an/an/an/an/an/an/an/a



Kimmel Cancer Center



Assay Description
Inhibition assay using Fhit with ApppBODIPY.

BMC Chem Biol 1: 3 (2001)


Article DOI: 10.1186/1472-6769-1-3
BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
Cholecystokinin


(RAT)		BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Neurosci 4: 1021-33 (1984)


BindingDB Entry DOI: 10.7270/Q2P55M0W
More data for this
Ligand-Target Pair
Cholecystokinin


(RAT)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Neurosci 4: 1021-33 (1984)


BindingDB Entry DOI: 10.7270/Q2P55M0W
More data for this
Ligand-Target Pair
Bis(5'adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM81589
PNG
(AppppA analog, 15 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP([O-])(=O)OCC(COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C33H44N15O21P3/c34-25-16-28(40-6-37-25)46(9-43-16)31-22(52)19(49)13(66-31)3-63-70(55,56)61-1-12(69-72(59,60)65-5-15-21(51)24(54)33(68-15)48-11-45-18-27(36)39-8-42-30(18)48)2-62-71(57,58)64-4-14-20(50)23(53)32(67-14)47-10-44-17-26(35)38-7-41-29(17)47/h6-15,19-24,31-33,49-54H,1-5H2,(H,55,56)(H,57,58)(H,59,60)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42)/p-3/t12?,13-,14?,15-,19-,20-,21-,22-,23-,24-,31?,32-,33?/m1/s1
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 1.50E+3n/an/an/an/an/an/an/an/a



Kimmel Cancer Center



Assay Description
Inhibition assay using Fhit with ApppBODIPY.

BMC Chem Biol 1: 3 (2001)


Article DOI: 10.1186/1472-6769-1-3
BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
Bis(5'adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM81583
PNG
(AppppA analog, 12 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP([O-])(=O)OCC(COP(O)([O-])=O)(COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)COP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C35H49N15O25P4/c36-26-17-29(42-8-39-26)48(11-45-17)32-23(54)20(51)14(73-32)1-66-77(60,61)70-5-35(4-69-76(57,58)59,6-71-78(62,63)67-2-15-21(52)24(55)33(74-15)49-12-46-18-27(37)40-9-43-30(18)49)7-72-79(64,65)68-3-16-22(53)25(56)34(75-16)50-13-47-19-28(38)41-10-44-31(19)50/h8-16,20-25,32-34,51-56H,1-7H2,(H,60,61)(H,62,63)(H,64,65)(H2,36,39,42)(H2,37,40,43)(H2,38,41,44)(H2,57,58,59)/p-4/t14-,15?,16?,20-,21-,22+,23-,24-,25+,32?,33-,34?,35?/m1/s1
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 1.50E+3n/an/an/an/an/an/an/an/a



Kimmel Cancer Center



Assay Description
Inhibition assay using Fhit with ApppBODIPY.

BMC Chem Biol 1: 3 (2001)


Article DOI: 10.1186/1472-6769-1-3
BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
Bis(5'adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM81585
PNG
(AppppA analog, 13 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP([O-])(=O)OCC(COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)(COP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)COP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C45H60N20O28P4/c46-33-21-37(54-9-50-33)62(13-58-21)41-29(70)25(66)17(90-41)1-82-94(74,75)86-5-45(6-87-95(76,77)83-2-18-26(67)30(71)42(91-18)63-14-59-22-34(47)51-10-55-38(22)63,7-88-96(78,79)84-3-19-27(68)31(72)43(92-19)64-15-60-23-35(48)52-11-56-39(23)64)8-89-97(80,81)85-4-20-28(69)32(73)44(93-20)65-16-61-24-36(49)53-12-57-40(24)65/h9-20,25-32,41-44,66-73H,1-8H2,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)/p-4/t17-,18?,19?,20?,25-,26-,27-,28+,29-,30-,31-,32+,41?,42-,43-,44?,45?/m1/s1
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 3.20E+3n/an/an/an/an/an/an/an/a



Kimmel Cancer Center



Assay Description
Inhibition assay using Fhit with ApppBODIPY.

BMC Chem Biol 1: 3 (2001)


Article DOI: 10.1186/1472-6769-1-3
BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
2'-deoxynucleoside 5'-phosphate N-hydrolase 1


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 1.92E+4n/an/an/an/an/an/an/an/a



University of Paris

Curated by ChEMBL


Assay Description
Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically

Eur J Med Chem 85: 418-37 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.110
BindingDB Entry DOI: 10.7270/Q2SB47D0
More data for this
Ligand-Target Pair
Deoxyribonucleoside 5'-monophosphate N-glycosidase (Rcl)


(Rattus norvegicus (Rat))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 4.00E+4n/an/an/an/an/an/an/an/a



University of Paris

Curated by ChEMBL


Assay Description
Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically

Eur J Med Chem 85: 418-37 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.110
BindingDB Entry DOI: 10.7270/Q2SB47D0
More data for this
Ligand-Target Pair
tRNA synthetase (GlyRS)


(Bombyx mori)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 8.00E+4 -5.59 8.00E+5n/an/an/an/a7.525



Medical College of Ohio



Assay Description
Aminoacyl-tRNA synthetase assays were measuring the incorporation of [14C] amino acid into tRNA.

Biochemistry 42: 5333-40 (2003)


Article DOI: 10.1021/bi030031h
BindingDB Entry DOI: 10.7270/Q2HQ3X6H
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 8.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP

J Med Chem 25: 1179-84 (1983)


Article DOI: 10.1021/jm00352a016
BindingDB Entry DOI: 10.7270/Q25D8SD7
More data for this
Ligand-Target Pair
Ketopantoate reductase


(Escherichia coli (strain K12))		BDBM11941
PNG
(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
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 2.40E+5n/an/an/an/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KPR

J Med Chem 49: 4992-5000 (2006)


Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Escherichia coli (strain K12))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 4.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of inosine monophosphate dehydrogenase in Escherichia coli

J Med Chem 24: 1155-61 (1982)


Article DOI: 10.1021/jm00142a007
BindingDB Entry DOI: 10.7270/Q22F7PMQ
More data for this
Ligand-Target Pair
Adenylate kinase 1


(Rattus norvegicus)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 5.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat Adenylate kinase M isoenzyme in the presence of AMP

J Med Chem 25: 1179-84 (1983)


Article DOI: 10.1021/jm00352a016
BindingDB Entry DOI: 10.7270/Q25D8SD7
More data for this
Ligand-Target Pair
Ketopantoate reductase


(Escherichia coli (strain K12))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 6.30E+6n/an/an/an/an/an/an/an/a



University Chemical Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KPR

J Med Chem 49: 4992-5000 (2006)


Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM61258
PNG
((5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)([O-])=O)C(O)C1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1
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n/an/an/an/a>3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a>3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81287
PNG
(6-(6-aminopurin-9-yl)-2-ethoxy-2-oxidanylidene-4a,...)
Show SMILES CCOP1(=O)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)
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n/an/an/an/a 2.68E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2Q81BJK
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81288
PNG
(8-Bromoguanosine 3',5'-cyclic monophosphat...)
Show SMILES Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1
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n/an/an/an/a 7.83E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2Q81BJK
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81289
PNG
(Adenosine 3',5'-cyclic monophosphate sodiu...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Show InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 68.0n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2Q81BJK
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81287
PNG
(6-(6-aminopurin-9-yl)-2-ethoxy-2-oxidanylidene-4a,...)
Show SMILES CCOP1(=O)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)
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n/an/an/an/a 3.75E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KH0KSD
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81288
PNG
(8-Bromoguanosine 3',5'-cyclic monophosphat...)
Show SMILES Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1
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n/an/an/an/a 2.16E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KH0KSD
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81289
PNG
(Adenosine 3',5'-cyclic monophosphate sodiu...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Show InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 88.5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KH0KSD
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81287
PNG
(6-(6-aminopurin-9-yl)-2-ethoxy-2-oxidanylidene-4a,...)
Show SMILES CCOP1(=O)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)
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n/an/an/an/a 3.75E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FQ9V2J
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81288
PNG
(8-Bromoguanosine 3',5'-cyclic monophosphat...)
Show SMILES Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1
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n/an/an/an/a 2.16E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FQ9V2J
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type II-beta regulatory subunit


(Homo sapiens (Human))		BDBM81289
PNG
(Adenosine 3',5'-cyclic monophosphate sodiu...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Show InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 88.5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FQ9V2J
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81287
PNG
(6-(6-aminopurin-9-yl)-2-ethoxy-2-oxidanylidene-4a,...)
Show SMILES CCOP1(=O)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)
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n/an/an/an/a 2.68E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q29Z93B6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81288
PNG
(8-Bromoguanosine 3',5'-cyclic monophosphat...)
Show SMILES Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1
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n/an/an/an/a 7.83E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q29Z93B6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)		BDBM81289
PNG
(Adenosine 3',5'-cyclic monophosphate sodiu...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Show InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 68.0n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q29Z93B6
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))		BDBM82124
PNG
(adenosine-derived inhibitor (Grp78), 1)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/a 2.17E+3n/a 0.00500n/a7.425



Vernalis (R&D) Ltd



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...

J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))		BDBM82124
PNG
(adenosine-derived inhibitor (Grp78), 1)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/a 500n/an/an/a7.425



Vernalis (R&D) Ltd



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...

J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
cyclic AMP receptor protein


(Vibrio cholerae O1 biovar El Tor str. N16961)		BDBM10851
PNG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Show InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2HD7T8K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phospholipase C, gamma 1


(Homo sapiens (Human))		BDBM61258
PNG
((5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)([O-])=O)C(O)C1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1
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n/an/a 8.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute Ass...

PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2NC5ZV0
More data for this
Ligand-Target Pair
Phospholipase C, gamma 1


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute Ass...

PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2NC5ZV0
More data for this
Ligand-Target Pair
Phospholipase C-beta-3


(Homo sapiens (Human))		BDBM61258
PNG
((5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)([O-])=O)C(O)C1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1
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n/an/a 1.22E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute Ass...

PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2S46QKQ
More data for this
Ligand-Target Pair
Phospholipase C-beta-3


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.22E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute Ass...

PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2S46QKQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/an/a 0.00488n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease

J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Metabasis Therapeutics Inc

Curated by ChEMBL


Assay Description
Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry

J Med Chem 52: 2880-98 (2009)


Article DOI: 10.1021/jm900078f
BindingDB Entry DOI: 10.7270/Q2V40V20
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver

Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate

Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 9.80E+3n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of human liver fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphogluc...

Eur J Med Chem 45: 1478-84 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.055
BindingDB Entry DOI: 10.7270/Q2445MMN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HPr kinase


(Bacillus subtilis)		BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 4.30E+6n/an/an/an/a



University of Strasburg

Curated by ChEMBL


Assay Description
Inhibition of histidine containing protein in kinase assay

J Med Chem 47: 2264-75 (2004)


Article DOI: 10.1021/jm021043o
BindingDB Entry DOI: 10.7270/Q2JD4W8K
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM31995
PNG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.20E+5n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha

Bioorg Med Chem Lett 16: 4515-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.025
BindingDB Entry DOI: 10.7270/Q24J0DR6
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))		BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isom...

Eur J Med Chem 90: 394-405 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.049
BindingDB Entry DOI: 10.7270/Q2CJ8G7H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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Activity Spreadsheet -- ITC Data from BindingDB

Found 23 hits for monomerid = 10851,11940,11941,18137,31995,61258,81287,81288,81289,82124,81583,81585,81587,81589,81592
Cell (A)Syringe (B)Cell
Links		Syringe
Links		Cell + Syr
Links		ΔG°
kcal/mole		-TΔS°
kcal/mole		ΔH°
kcal/mole		log KpHTemp
°C
Cytochrome P450 Reductase (CPR)

(Homo sapiens (Human))		BDBM11941
JPEG
(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)		GoogleScholar
PDB
KEGG
MMDB
PC cid
PC sid
PDB
-9.788.18-18.07.28725



Merck Research Laboratories





Biochemistry 45: 1421-34 (2006)

Cytochrome P450 Reductase (CPR)

(Homo sapiens (Human))		BDBM11940
JPEG
(2-AMP | 2-Adenylic acid | Adenosine 2-monophosphat...)		GoogleScholar
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.996.89-14.05.67725



Merck Research Laboratories





Biochemistry 45: 1421-34 (2006)

FAD-Binding Domain

(Homo sapiens (Human))		BDBM11941
JPEG
(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)		GoogleScholar
PDB
KEGG
MMDB
PC cid
PC sid
PDB
-10.39.19-19.07.45725



Merck Research Laboratories





Biochemistry 45: 1421-34 (2006)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)		GoogleScholar
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.4510.9-17.34.95810



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)		GoogleScholar
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.5211.4-18.04.95815



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)		GoogleScholar
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.4711.0-17.54.90816



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM31995
JPEG
(ADP | Adenosine Diphosphate (ADP) | CHEMBL14830)		GoogleScholar
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.2610.8-17.14.67820



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-5.615.80-11.44.34810



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-5.406.07-11.54.08815



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-5.094.97-10.13.70825



University College London





J Mol Biol 392: 923-36 (2009)

Grp78

(Homo sapiens (Human))		BDBM82124
JPEG
(adenosine-derived inhibitor (Grp78), 1)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
n/a-6.09-1.293.587.4025



Vernalis (R&D) Ltd





J Med Chem 54: 4034-41 (2011)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.59-14.88.194.917.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-7.00-3.92-2.705.267.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.90-4.91-2.015.087.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.09-6.980.6934.567.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-7.28-5.48-1.895.437.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-7.69-13.76.095.617.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.81-3.92-2.894.917.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.59-16.49.794.917.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.81-2.28-4.594.917.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-7.19-19.912.35.267.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-7.19-4.98-2.205.267.8025



Durham University





PLoS Biol 11: 1-15 (2013)

cAMP-activated global transcriptional regulator CRP

(Escherichia coli)		BDBM10851
JPEG
((4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihy...)		GoogleScholar
PDB
CHEBI
KEGG
PC cid
PC sid
PDB
-6.90-14.17.195.087.8025



Durham University





PLoS Biol 11: 1-15 (2013)