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58 similar compounds to monomer 50090687

Wt: 316.8
BDBM50008399
Purchase
Wt: 332.8
BDBM50008409
Purchase
Wt: 295.3
BDBM50003574
Wt: 327.3
BDBM50003590
Wt: 343.3
BDBM42467
Purchase
Wt: 829.9
BDBM50008677
Wt: 334.3
BDBM50008385
Wt: 373.4
BDBM50003586
Wt: 416.3
BDBM50003581
Wt: 661.9
BDBM50024403
Wt: 432.4
BDBM50005397
Wt: 386.4
BDBM50037785
Wt: 365.4
BDBM50024404
Wt: 482.3
BDBM50024405
Wt: 281.2
BDBM50163023
Purchase
Displayed 1 to 15 (of 54 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50008399,50008409,50003574,50003590,42467,50008677,50008385,50003586,50003581,50024403,50005397,50037785,50024404,50024405,50163023   
Target
(Institution)
LigandTarget
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
Urokinase receptor (uPAR)


(Homo sapiens (Human))
BDBM50005397
PNG
(CHEMBL2206684)
Show SMILES C=CCn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc3ccccc23)nc2ccccc12
Show InChI InChI=1S/C26H20N6O/c1-2-15-31-21-13-7-5-11-19(21)27-23(31)16-32-22-14-8-6-12-20(22)28-24-25(32)29-18-10-4-3-9-17(18)26(33)30-24/h2-14H,1,15-16H2,(H,28,30,33)
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2.90n/an/an/an/an/an/an/an/a



National Research Center

Curated by ChEMBL


Assay Description
Binding affinity to uPAR


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor


J Med Chem 33: 3127-30 (1991)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.


J Med Chem 33: 2240-54 (1990)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.


J Med Chem 28: 1341-6 (1985)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


J Med Chem 35: 4143-9 (1992)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA


J Med Chem 33: 2240-54 (1990)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.


J Med Chem 30: 1709-11 (1987)

More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA


J Med Chem 35: 407-22 (1992)

More data for this
Ligand-Target Pair
Adenosine receptor A1 (A1)


(Oryctolagus cuniculus (Rabbit))
BDBM50037785
PNG
(2-(6-{[2-(4-aminophenyl)ethyl]amino}-9H-purin-9-yl...)
Show SMILES Nc1ccc(CCNc2ncnc3n(cnc23)C2OC(CO)C(O)C2O)cc1
Show InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 122-8 (1997)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50163023
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-pur...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
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9.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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16n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]- (R)-P1A binding to adenosine A1 receptor


J Med Chem 34: 3388-90 (1992)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))
BDBM50037785
PNG
(2-(6-{[2-(4-aminophenyl)ethyl]amino}-9H-purin-9-yl...)
Show SMILES Nc1ccc(CCNc2ncnc3n(cnc23)C2OC(CO)C(O)C2O)cc1
Show InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)
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47n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 122-8 (1997)

More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM50003581
PNG
(CHEMBL480565)
Show SMILES Clc1ccc(cc1)-c1c(nnn1-c1ccc(Cl)cc1)C(=O)NN1CCCCC1
Show InChI InChI=1S/C20H19Cl2N5O/c21-15-6-4-14(5-7-15)19-18(20(28)24-26-12-2-1-3-13-26)23-25-27(19)17-10-8-16(22)9-11-17/h4-11H,1-3,12-13H2,(H,24,28)
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54n/an/an/an/an/an/an/an/a



University of New Orleans

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate at 100 uM


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM50163023
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-pur...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
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6.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50163023
PNG
((2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-pur...)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards the Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.


J Med Chem 33: 2240-54 (1990)

More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50024404
PNG
(CHEMBL206698)
Show SMILES CN(CCCCC1(C(=O)c2ccccc2C1=O)c1ccccc1)CC(O)=O
Show InChI InChI=1S/C22H23NO4/c1-23(15-19(24)25)14-8-7-13-22(16-9-3-2-4-10-16)20(26)17-11-5-6-12-18(17)21(22)27/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25)
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1 at 3 uM


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/an/an/a 4.92E+3n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase


Citation and Details
More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50003574
PNG
(CHEMBL3234894)
Show SMILES NC(=O)c1cc(sc1Nc1ccccn1)-c1ccccc1
Show InChI InChI=1S/C16H13N3OS/c17-15(20)12-10-13(11-6-2-1-3-7-11)21-16(12)19-14-8-4-5-9-18-14/h1-10H,(H2,17,20)(H,18,19)
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n/an/a 65n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50003574
PNG
(CHEMBL3234894)
Show SMILES NC(=O)c1cc(sc1Nc1ccccn1)-c1ccccc1
Show InChI InChI=1S/C16H13N3OS/c17-15(20)12-10-13(11-6-2-1-3-7-11)21-16(12)19-14-8-4-5-9-18-14/h1-10H,(H2,17,20)(H,18,19)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50003586
PNG
(CHEMBL3234884)
Show SMILES CS(=O)(=O)c1ccc(Nc2sc(cc2C(N)=O)-c2ccccc2)nc1
Show InChI InChI=1S/C17H15N3O3S2/c1-25(22,23)12-7-8-15(19-10-12)20-17-13(16(18)21)9-14(24-17)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,21)(H,19,20)
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n/an/a 16n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
JAK2/TYK2


(Homo sapiens (Human))
BDBM50003590
PNG
(CHEMBL3234882)
Show SMILES Cc1cccc(Nc2sc(cc2C(N)=O)-c2cccc(F)c2)n1
Show InChI InChI=1S/C17H14FN3OS/c1-10-4-2-7-15(20-10)21-17-13(16(19)22)9-14(23-17)11-5-3-6-12(18)8-11/h2-9H,1H3,(H2,19,22)(H,20,21)
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n/an/a 155n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008385
PNG
(CHEMBL3235187)
Show SMILES CCOC(=O)c1sc(NC(=O)COCc2ccccc2)nc1C
Show InChI InChI=1S/C16H18N2O4S/c1-3-22-15(20)14-11(2)17-16(23-14)18-13(19)10-21-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19)
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n/an/a 7.38E+3n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008399
PNG
(CHEMBL3235535)
Show SMILES Cc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
Show InChI InChI=1S/C16H13ClN2OS/c1-10-5-6-13-14(7-10)21-16(18-13)19-15(20)9-11-3-2-4-12(17)8-11/h2-8H,9H2,1H3,(H,18,19,20)
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n/an/a 83n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008409
PNG
(CHEMBL3235543)
Show SMILES COc1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1
Show InChI InChI=1S/C16H13ClN2O2S/c1-21-11-6-7-13-14(9-11)22-16(18-13)19-15(20)8-10-4-2-3-5-12(10)17/h2-7,9H,8H2,1H3,(H,18,19,20)
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n/an/a 9.71E+3n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50008677
PNG
(CHEMBL3235949)
Show SMILES Cc1ccccc1\C=C1/CN(CC2(C(C(NC22C(=O)Nc3ccccc23)c2ccccc2)c2ccccc2C)C1=O)C(=O)C1CC(NC11C(=O)Nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C54H47N5O4/c1-33-17-9-11-23-37(33)29-38-31-59(49(61)42-30-45(35-19-5-3-6-20-35)57-53(42)40-25-13-15-27-43(40)55-50(53)62)32-52(48(38)60)46(39-24-12-10-18-34(39)2)47(36-21-7-4-8-22-36)58-54(52)41-26-14-16-28-44(41)56-51(54)63/h3-29,42,45-47,57-58H,30-32H2,1-2H3,(H,55,62)(H,56,63)/b38-29+
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n/an/a 3.05E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50008677
PNG
(CHEMBL3235949)
Show SMILES Cc1ccccc1\C=C1/CN(CC2(C(C(NC22C(=O)Nc3ccccc23)c2ccccc2)c2ccccc2C)C1=O)C(=O)C1CC(NC11C(=O)Nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C54H47N5O4/c1-33-17-9-11-23-37(33)29-38-31-59(49(61)42-30-45(35-19-5-3-6-20-35)57-53(42)40-25-13-15-27-43(40)55-50(53)62)32-52(48(38)60)46(39-24-12-10-18-34(39)2)47(36-21-7-4-8-22-36)58-54(52)41-26-14-16-28-44(41)56-51(54)63/h3-29,42,45-47,57-58H,30-32H2,1-2H3,(H,55,62)(H,56,63)/b38-29+
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n/an/a 2.91E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis


Citation and Details
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50024405
PNG
(CHEMBL382386)
Show SMILES COc1cc2C(=O)C(CCN(C)C(C)(C)C(O)=O)(C(=O)c2c(Cl)c1Cl)c1ccc(F)cc1
Show InChI InChI=1/C23H22Cl2FNO5/c1-22(2,21(30)31)27(3)10-9-23(12-5-7-13(26)8-6-12)19(28)14-11-15(32-4)17(24)18(25)16(14)20(23)29/h5-8,11H,9-10H2,1-4H3,(H,30,31)
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n/an/a 38n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1 at 3 uM


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


J Med Chem 35: 629-35 (1992)

Checked by Author
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (human))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 3.24E+4n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to ENT1 transporter


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50024403
PNG
(CHEMBL3143799)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCCO)c1=O
Show InChI InChI=1/C28H51N3O9SSi2/c1-19-16-31(25(34)30(23(19)33)14-12-13-15-32)24-22(39-43(10,11)27(5,6)7)28(20(29)18-41(35,36)40-28)21(38-24)17-37-42(8,9)26(2,3)4/h16,18,21-22,24,32H,12-15,17,29H2,1-11H3/t21-,22+,24-,28-/s2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 7.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
ADORA1


(Chick)
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane


J Med Chem 30: 954-6 (1987)

More data for this
Ligand-Target Pair