UCSF

ZINC49793228

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 35 No

Popular Name: [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-1-acetoxy-5b,8,8,11a,13a-pentamethyl-13-oxo-4,5,5a,6,7,7a,9 [(1S,4S,5aS,5bR,7aS,11aS,11bR,13…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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) 5.61 13.66 -15.69 0 6 0 79 486.649 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50378-1-O Mycobacterium Intracellulare (cluster #1 Of 1), Other Other 5100 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50378 Z50378 Mycobacterium Intracellulare 5100 0.21 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.