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Ligand Download |
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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 |