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74 similar compounds to monomer 50367040

Compile data set for download or QSAR
Wt: 507.1
BDBM2
Purchase
Wt: 429.3
BDBM50367047
Wt: 470.8
BDBM81291
Purchase
Wt: 832.3
BDBM81570
Wt: 916.3
BDBM86485
Wt: 756.4
BDBM86489
Wt: 996.3
BDBM86482
Wt: 615.3
BDBM50010315
Wt: 521.2
BDBM50026193
Wt: 581.3
BDBM50010310
Wt: 836.3
BDBM50118220
Purchase
Wt: 658.4
BDBM50118226
Wt: 553.2
BDBM50118232
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Wt: 473.2
BDBM50118242
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Wt: 756.4
BDBM50184368
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Displayed 1 to 15 (of 70 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 168 hits for monomerid = 2,50367047,81291,81570,86485,86489,86482,50010315,50026193,50010310,50118220,50118226,50118232,50118242,50184368   
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
P2X purinoceptor 2


(HUMAN)
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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2.20n/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
adrenergic Alpha2


(RAT)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Neurosci Methods 105: 159-66 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0SFS
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (human))
BDBM86482
PNG
(AP6A | CAS_123694 | NSC_123694)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)
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4.80n/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
P2X purinoceptor 3


(Homo sapiens (human))
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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8.20n/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
3D
3D Structure (crystal)
P2X purinoceptor 3


(Homo sapiens (human))
BDBM86485
PNG
(AP5A | CAS_440210 | NSC_440210)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)
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10.4n/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
P2X purinoceptor 2


(HUMAN)
BDBM86485
PNG
(AP5A | CAS_440210 | NSC_440210)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)
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13.6n/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
P2X purinoceptor 3


(Homo sapiens (human))
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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14.6n/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
P2X purinoceptor 2


(HUMAN)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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14.7n/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
P2X purinoceptor 2


(HUMAN)
BDBM86482
PNG
(AP6A | CAS_123694 | NSC_123694)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)
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16.1n/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
P2X purinoceptor 2


(HUMAN)
BDBM86489
PNG
(AP3A | CAS_3035419 | NSC_3035419)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC2C(CO)OC(C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(43-19)2-41-47(35,36)45-49(39,40)46-48(37,38)44-14-7(1-31)42-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)
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320n/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
Cholecystokinin


(RAT)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(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 & Co., Ltd.

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)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(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 & Co., Ltd.

Curated by PDSP Ki Database




J Neurosci 4: 1021-33 (1984)


BindingDB Entry DOI: 10.7270/Q2P55M0W
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (human))
BDBM86489
PNG
(AP3A | CAS_3035419 | NSC_3035419)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC2C(CO)OC(C2O)n2cnc3c(N)ncnc23)C(O)C1O
Show InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(43-19)2-41-47(35,36)45-49(39,40)46-48(37,38)44-14-7(1-31)42-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)
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1.67E+3n/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))
BDBM81570
PNG
(AppppA analog, 1 (X=O))
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8?,11-,12-,13-,14-,19?,20-/m1/s1
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2.60E+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)


BindingDB Entry DOI: 10.7270/Q2445JZ9
More data for this
Ligand-Target Pair
tRNA synthetase (GlyRS)


(Bombyx mori)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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1.30E+4 -6.66 1.00E+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)
BDBM50010310
PNG
(CHEMBL3251359)
Show SMILES CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H22N5O13P3S/c1-2-3-35-13-17-7-10(14)15-5-16-11(7)18(13)12-9(20)8(19)6(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
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5.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis


J Med Chem 22: 1529-32 (1980)


Article DOI: 10.1021/jm00198a018
BindingDB Entry DOI: 10.7270/Q2JD4Z9V
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50010310
PNG
(CHEMBL3251359)
Show SMILES CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H22N5O13P3S/c1-2-3-35-13-17-7-10(14)15-5-16-11(7)18(13)12-9(20)8(19)6(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
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6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding inhibition constant(Ki) of rat adenylate kinase (AK II) isozymes was determined


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50010310
PNG
(CHEMBL3251359)
Show SMILES CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H22N5O13P3S/c1-2-3-35-13-17-7-10(14)15-5-16-11(7)18(13)12-9(20)8(19)6(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
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6.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis


J Med Chem 22: 1529-32 (1980)


Article DOI: 10.1021/jm00198a018
BindingDB Entry DOI: 10.7270/Q2JD4Z9V
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50010310
PNG
(CHEMBL3251359)
Show SMILES CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H22N5O13P3S/c1-2-3-35-13-17-7-10(14)15-5-16-11(7)18(13)12-9(20)8(19)6(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
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7.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding inhibition constant of rat Adenylate kinase III was determined


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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1.10E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against rat Methionine adenosyltransferase was reported


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026193
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL31428...)
Show SMILES CO[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against rat kidney Methionine adenosyltransferase II, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50026193
PNG
(Adenosine 5'-triphosphate derivative | CHEMBL31428...)
Show SMILES CO[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H18N5O13P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)
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1.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of rat methionine adenosyltransferase, activity expressed as Ki


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50010315
PNG
(CHEMBL3251363)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c(Sc3ccccc3)nc12
Show InChI InChI=1S/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis


J Med Chem 22: 1529-32 (1980)


Article DOI: 10.1021/jm00198a018
BindingDB Entry DOI: 10.7270/Q2JD4Z9V
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50010315
PNG
(CHEMBL3251363)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c(Sc3ccccc3)nc12
Show InChI InChI=1S/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding inhibition constant (Ki) of rat adenylate kinase (AK II) isozymes was determined


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50010315
PNG
(CHEMBL3251363)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c(Sc3ccccc3)nc12
Show InChI InChI=1S/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding inhibition constant of rat Adenylate kinase III was determined


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50010315
PNG
(CHEMBL3251363)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c(Sc3ccccc3)nc12
Show InChI InChI=1S/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis


J Med Chem 22: 1529-32 (1980)


Article DOI: 10.1021/jm00198a018
BindingDB Entry DOI: 10.7270/Q2JD4Z9V
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50118232
PNG
(2-MeSATP | ATP, 2-meS | CHEMBL336208)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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6.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against rat kidney Methionine adenosyltransferase II


J Med Chem 29: 318-22 (1986)


Article DOI: 10.1021/jm00153a003
BindingDB Entry DOI: 10.7270/Q2DF6RSH
More data for this
Ligand-Target Pair
Adenylate kinase 1


(Rattus norvegicus)
BDBM50367047
PNG
(CHEMBL2368667)
Show SMILES [Na+].CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N5O7PS.Na/c1-2-26-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(24-11)3-23-25(20,21)22;/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,14,15)(H2,20,21,22);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
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1.50E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against rat Adenylate kinase M isoenzyme was determined in the presence of ATP, non competitive inhibition


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
Adenylate kinase 2


(Rattus norvegicus)
BDBM50367047
PNG
(CHEMBL2368667)
Show SMILES [Na+].CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N5O7PS.Na/c1-2-26-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(24-11)3-23-25(20,21)22;/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,14,15)(H2,20,21,22);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
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2.10E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the rat muscle adenylate kinase lII in competition with the AMP varied


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
Adenylate kinase 2


(Rattus norvegicus)
BDBM50367047
PNG
(CHEMBL2368667)
Show SMILES [Na+].CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N5O7PS.Na/c1-2-26-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(24-11)3-23-25(20,21)22;/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,14,15)(H2,20,21,22);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
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2.10E+7n/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, non competitive inhibition


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
Adenylate kinase 3 alpha like 1


(Rattus norvegicus)
BDBM50367047
PNG
(CHEMBL2368667)
Show SMILES [Na+].CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H18N5O7PS.Na/c1-2-26-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(24-11)3-23-25(20,21)22;/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,14,15)(H2,20,21,22);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
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2.40E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Non competitive binding inhibition of rat adenylate kinase IIl was determined


J Med Chem 25: 638-44 (1982)


Article DOI: 10.1021/jm00348a006
BindingDB Entry DOI: 10.7270/Q2MG7Q28
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 500n/an/an/an/a7.423



Vernalis (R&D) Ltd.



Assay Description
A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in...


J Med Chem 52: 1510-3 (2009)


Article DOI: 10.1021/jm801627a
BindingDB Entry DOI: 10.7270/Q29S1PDC
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase type I-alpha regulatory subunit


(Bos taurus)
BDBM81291
PNG
(8-(4-Chlorophenylthio)adenosine 3',5'-cycl...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/p-1/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 32.7n/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)
BDBM81291
PNG
(8-(4-Chlorophenylthio)adenosine 3',5'-cycl...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/p-1/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 50.5n/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)
BDBM81291
PNG
(8-(4-Chlorophenylthio)adenosine 3',5'-cycl...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/p-1/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 50.5n/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)
BDBM81291
PNG
(8-(4-Chlorophenylthio)adenosine 3',5'-cycl...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/p-1/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 32.7n/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
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.58E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(K280A) human P2Y1 receptor in presence of MRS2179


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 25n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(T222A) human P2Y1 receptor in presence of MRS2179 (P<0.005)


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 2.5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(T221A) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 378n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(Q307A) human P2Y1 receptor in presence of MRS2179


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(S314T) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(T221A) human P2Y1 receptor in presence of MRS2179 (P<0.005)


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.90n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(WT) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.52E+3n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(K280A) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 323n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(Q307A) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.90n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(S317A) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(S317A) human P2Y1 receptor in presence of MRS2179


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(Y136A) human P2Y1 receptor.


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 103n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(F131A) human P2Y1 receptor in presence of MRS2179 (P<0.05)


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50118242
PNG
(((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 53n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was measured for the antagonism of the activation of phospholipase C in mutant(H132A) human P2Y1 receptor in presence of MRS2179 (P<0.005)


J Med Chem 41: 1456-66 (1998)


Article DOI: 10.1021/jm970684u
BindingDB Entry DOI: 10.7270/Q2TM7BSC
More data for this
Ligand-Target Pair
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Activity Spreadsheet -- ITC Data from BindingDB

Found 5 hits for monomerid = 2,50367047,81291,81570,86485,86489,86482,50010315,50026193,50010310,50118220,50118226,50118232,50118242,50184368
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Thymidine Kinase (TK.dT)

(Human herpesvirus 1)
BDBM2
JPEG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-9.034.77-13.86.597.525



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase (TK.dT)

(Human herpesvirus 1)
BDBM2
JPEG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-9.133.92-13.0n/a7.520



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase (TK.dT)

(Human herpesvirus 1)
BDBM2
JPEG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-8.933.17-12.1n/a7.515



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

Thymidine Kinase (TK.dT)

(Human herpesvirus 1)
BDBM2
JPEG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-8.932.84-11.7n/a7.510



Swiss Federal Institute of Technology





J Biol Chem 275: 16139-45 (2000)

tRNA synthetase (GlyRS)

(Bombyx mori)
BDBM2
JPEG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
GoogleScholar
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-7.318.81-17.25.407.2024.9



Medical College of Ohio





Biochemistry 42: 5333-40 (2003)