Ligand

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Ligand Name:   CAFFEINE
HET ID:   CFF PubChem:   2519
DrugBank:   DB00201 ChEMBL:   CHEMBL113
Canonical SMILES:   Cn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InChI:   InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Molecular Formula:   C8H10N4O2 Mol. Weight:   194.1906 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   -1.0293
HBD:   0 HBA:   6 TPSA:   61.82
#Bonds:   15 #Rotatable Bonds:   0 Shape Complexity:   0.375
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Glycogen phosphorylase, muscle form P00489 (PYGM_RABIT) Oryctolagus cuniculus 1GFZ IC50 : 100000.0 nM, IC50 : 114000.0 nM, IC50 : 229000.0 nM, IC50 : 114000.0 nM, IC50 : 144000.0 nM, IC50 : 83100.0 nM, IC50 : 74900.0 nM, IC50 : 75300.0 nM, IC50 : 648000.0 nM BindingDB SHOW
Glycogen phosphorylase, muscle form P00489 (PYGM_RABIT) Oryctolagus cuniculus 1GFZ Ki : 150000.0 nM Binding MOAD SHOW
Glycogen phosphorylase, liver form P06737 (PYGL_HUMAN) Homo sapiens 3DDS IC50 : 648000.0 nM BindingDB SHOW
Glycogen phosphorylase, liver form P06737 (PYGL_HUMAN) Homo sapiens 3DDW IC50 : 648000.0 nM BindingDB SHOW
Glycogen phosphorylase, liver form P06737 (PYGL_HUMAN) Homo sapiens 3DD1 IC50 : 648000.0 nM BindingDB SHOW
Glycogen phosphorylase, muscle form P00489 (PYGM_RABIT) Oryctolagus cuniculus 1C8L IC50 : 450000.0 nM Binding MOAD SHOW