UCSF

ZINC02015152

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 -8.99 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
Z100732-1-O CNE (Nasopharyngeal Carcinoma Cells) (cluster #1 Of 1), Other Other 700 0.41 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 440 0.42 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 630 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1900 0.38 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 230 0.44 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 240 0.44 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 6600 0.35 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 7300 0.34 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3200 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100732 Z100732 CNE (Nasopharyngeal Carcinoma Cells) 700 0.41 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 230 0.44 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 7300 0.34 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 240 0.44 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1030 0.40 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 600 0.41 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1450 0.39 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 6600 0.35 Functional ≤ 10μM
Z81137 Z81137 L929 (Fibroblast Cells) 3200 0.37 ADME/T ≤ 10μM

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