UCSF

ZINC16954712

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 27 No

Popular Name: b,b-Dimethylacrylalkannin b,b-Dimethylacrylalkannin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 24502-79-2 , 34539-65-6 , 5162-01-6

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) 4.50 9.07 -11.4 2 6 0 101 370.401 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 103 TCI
PUBCHEM_PATENT_ID US5696276 IBM Patent Data

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 620 0.32 Functional ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 4810 0.28 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 800 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5150 0.27 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1100 0.31 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1000 0.31 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 960 0.31 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 320 0.34 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 770 0.32 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 320 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103208 Z103208 AU565 620 0.32 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 4810 0.28 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 960 0.31 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1000 0.31 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 800 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5150 0.27 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 320 0.34 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1100 0.31 Functional ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 770 0.32 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 320 0.34 ADME/T ≤ 10μM

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