Ligand |
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| Ligand Name: (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid | ||
| HET ID: 21G | PubChem: 67286591 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC(=O)[C@H]1[C@@H]2CC[C@H]([C@@H]1Nc1nc(ncc1F)c1c[nH]c3c1cc(F)cn3)CC2 | ||
| Standard InChI: InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1 | ||
| Molecular Formula: C20H19F2N5O2 | Mol. Weight: 399.39395 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 3.6724 |
| HBD: 3 | HBA: 6 | TPSA: 103.79 |
| #Bonds: 38 | #Rotatable Bonds: 4 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.2 | Ligand Type: Small Molecule | |
Binding Affinity |
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