BDBM10849 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione::1,3,7-trimethyl-3,7-dihydropurine-2,6-dione::CHEMBL113::Caffeine (1,3,7-trimethylxanthine)::caffeine

SMILES: Cn1cnc2c1C(=O)N(C(=O)N2C)C

InChI Key: InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

Data: 156 KI  51 IC50  4 Kd  5 EC50

PDB links: 72 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 216 hits for monomerid = 10849   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Endochitinase B1 (Neosartorya fumigata)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	4.69E+5	n/a	n/a	n/a	n/a	5.5	37
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cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.47E+5	n/a	n/a	n/a	n/a	7.5	30
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Chitotriosidase-1 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	2.57E+5	n/a	n/a	n/a	n/a	5.5	30
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Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.14E+5	n/a	n/a	n/a	n/a	7.2	22
TBA									Citation and Details
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Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.44E+5	n/a	n/a	n/a	n/a	7.2	22
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Potassium channel subfamily K member 2 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	3.77E+5	n/a	n/a	7.3	22
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Carbonic anhydrase 1 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	5.50E+7	n/a	n/a	n/a	n/a	7.4	25
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Carbonic anhydrase 2 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	2.00E+6	n/a	n/a	n/a	n/a	7.4	25
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Replicase polyprotein 1ab (SARS-CoV)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Bile salt export pump (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 2 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Bile salt export pump (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 4 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 3 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A1 (Rat)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Cholinesterase (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Acetylcholinesterase (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
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Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	6.48E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Adenosine receptor A2a (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Adenosine receptor A2b (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A3 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Palmitoleoyl-protein carboxylesterase NOTUM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] A (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Amine oxidase [flavin-containing] B (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Broad substrate specificity ATP-binding cassette transporter ABCG2 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.40E+7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	5.51E+3	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.14E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	4.58E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Palmitoleoyl-protein carboxylesterase NOTUM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	8.50E+4	n/a	n/a	n/a	n/a	n/a
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NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a
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Transient receptor potential cation channel subfamily A member 1 (Rattus norvegicus)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	9.59E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Mouse)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	n/a	6.18E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	9.88E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Transient receptor potential cation channel subfamily A member 1 (Macaca mulatta)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
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DNA-dependent protein kinase catalytic subunit (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
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Serine/threonine-protein kinase ATR (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.10E+6	n/a	n/a	n/a	n/a	n/a	n/a
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Serine-protein kinase ATM (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Serine/threonine-protein kinase mTOR (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Glycogen phosphorylase, muscle form (Rabbit)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A2a/A2b (Rat)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B/Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C/Phosphodiesterase (Rat)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rat)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.17E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Glycogen phosphorylase, muscle form (Human)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.14E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Glycogen phosphorylase, liver form (Rat)	BDBM10849 (CHEMBL113 | 1,3,7-trimethyl-3,7-dihydropurine-2,6-...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	6.48E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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