UCSF

ZINC49049261

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 27 No

Popular Name: (2E,5S,6S,8Z,11R)-11-ethyl-5,6,15-trihydroxy-17-methoxy-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,1 (2E,5S,6S,8Z,11R)-11-ethyl-5,6,1…

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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) 1.89 2.47 -10.19 3 7 0 113 376.405 2 ↓
Hi High (pH 8-9.5) 1.89 3.47 -50.53 2 7 -1 116 375.397 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 5207 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5207 0.27 Functional ≤ 10μM

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