UCSF

ZINC02015151

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) 2.20 3.58 -9.23 3 5 0 95 288.299 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0200219A2; US4650885 IBM Patent Data
Target Fatty acid-binding protein, adipocyte(P15090)&Lipoprotein lipase(P06858)&Peroxisome proliferator-activated receptor gamma(P37231)&Sterol regulatory element-binding protein 1(P36956)&Interleukin-6(P05231)&Interleukin-10(P22301)&Interleukin-4(P05112)&Trans- Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 900 0.40 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 5020 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4030 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3060 0.37 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3250 0.37 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 3800 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 910 0.40 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 4270 0.36 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5210 0.35 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 700 0.41 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103208 Z103208 AU565 900 0.40 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 5020 0.35 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 910 0.40 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3800 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 4030 0.36 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3060 0.37 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 4270 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3250 0.37 Functional ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 5210 0.35 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 700 0.41 ADME/T ≤ 10μM

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