Ligand |
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| Ligand Name: (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid | ||
| HET ID: BYB | PubChem: 57385622 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC(=O)[C@H]1[C@@H]2CC[C@H]([C@@H]1Nc1nc(ncc1F)c1n[nH]c3c1cc(F)cn3)CC2 | ||
| Standard InChI: InChI=1S/C19H18F2N6O2/c20-10-5-11-15(26-27-16(11)22-6-10)18-23-7-12(21)17(25-18)24-14-9-3-1-8(2-4-9)13(14)19(28)29/h5-9,13-14H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)/t8-,9+,13-,14-/m0/s1 | ||
| Molecular Formula: C19H18F2N6O2 | Mol. Weight: 400.38202 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 3.0674 |
| HBD: 3 | HBA: 7 | TPSA: 116.68 |
| #Bonds: 38 | #Rotatable Bonds: 4 | Shape Complexity: 0.42105263 |
| Stereocomplexity: 0.21052632 | Ligand Type: Small Molecule | |
Binding Affinity |
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