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 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 100000 nM |
| BindingDB | IC50 : 100000 nM, IC50 : 114000 nM, IC50 : 229000 nM, IC50 : 114000 nM, IC50 : 144000 nM, IC50 : 83100 nM, IC50 : 74900 nM, IC50 : 75300 nM, IC50 : 648000 nM |
| Binding MOAD | Ki : 150000 nM |