UCSF

ZINC35361445

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 34 No

Popular Name: (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aS,13bS)-9-hydroxyimino-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2 (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.31 12.22 -53.37 1 4 -1 73 468.702 2 ↓
Lo Low (pH 4.5-6) 7.31 10.16 -6.57 2 4 0 70 469.71 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 2200 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50652 Z50652 Influenza A Virus 2200 0.23 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )