UCSF

ZINC28257375

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 39 No

Popular Name: (1S,2S,4aS,5S,8aR)-1-[2-(5,8-diacetoxy-2-naphthyl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-decalin-2-c (1S,2S,4aS,5S,8aR)-1-[2-(5,8-dia…

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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) 5.58 16.71 -59.86 0 8 -1 119 537.629 10 ↓
Lo Low (pH 4.5-6) 5.58 15.59 -21.57 1 8 0 116 538.637 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1800 0.21 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 1800 0.21 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1800 0.21 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1800 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1800 0.21 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1800 0.21 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1800 0.21 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1800 0.21 Functional ≤ 10μM

Rings

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

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