UCSF

ZINC40879335

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 33 Yes

Popular Name: (2S,3S,7S,9Z,11E,14S,15S,16R)-3,15-dihydroxy-2,10,14,16-tetramethyl-7-[(E)-1-methyl-2-(2-methylthiaz (2S,3S,7S,9Z,11E,14S,15S,16R)-3,…

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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) 3.83 11.62 -12.63 2 6 0 97 475.651 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 250 0.28 Functional ≤ 10μM
Z80466-2-O SF268 (cluster #2 Of 4), Other Other 390 0.27 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 345 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 250 0.28 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 345 0.27 Functional ≤ 10μM
Z80466 Z80466 SF268 390 0.27 Functional ≤ 10μM

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