UCSF

ZINC31162309

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2009 23 No

Popular Name: (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formyl-pent-2-e (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-…

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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) 4.83 9.75 -45.8 0 3 -1 57 317.449 5 ↓

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 3700 0.33 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 3100 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3100 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3700 0.33 Functional ≤ 10μM

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