UCSF

ZINC40662440

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 23 No

Popular Name: (E)-5-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylene-decalin-1-yl]-3-acetyl-pent-3-enal (E)-5-[(1S,2R,4aS,8aR)-1,2,4a-tr…

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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) 4.92 10.78 -7.66 0 2 0 34 316.485 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 1600 0.35 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 1600 0.35 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1600 0.35 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1600 0.35 Functional ≤ 10μM

Rings

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

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