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
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Polymerase basic protein 2 Q5V8X3 (Q5V8X3_9INFB) Influenza B virus 6EUX
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