UCSF

ZINC49680020

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 22 No

Popular Name: diethyl-hexadecyl-methyl-ammonium diethyl-hexadecyl-methyl-ammonium

Find On: PubMed — Wikipedia — Google

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) 4.62 17.02 -27.53 0 1 1 0 312.606 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-2-O CCRF-CEM (T-cell Leukemia) (cluster #2 Of 9), Other Other 2100 0.36 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 650 0.39 Functional ≤ 10μM
Z80682-5-O A549 (Lung Carcinoma Cells) (cluster #5 Of 11), Other Other 620 0.40 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 800 0.39 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 1380 0.37 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 4900 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 620 0.40 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2100 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1380 0.37 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 800 0.39 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 650 0.39 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 4900 0.34 Functional ≤ 10μM

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