UCSF

ZINC04098120

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 19 No

Popular Name: Helenalin Helenalin

Find On: PubMed — Wikipedia — Google

CAS Number: 6754-13-8

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) 0.34 4.46 -11.54 1 4 0 64 262.305 0 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.682 Bitter DB

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-2-O A431 (cluster #2 Of 4), Other Other 900 0.45 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 230 0.49 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 700 0.45 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 800 0.45 Functional ≤ 10μM
Z80354-3-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 4), Other Other 1700 0.43 Functional ≤ 10μM
Z80608-3-O ZR-75-1 (Breast Carcinoma Cells) (cluster #3 Of 4), Other Other 800 0.45 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 460 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 800 0.45 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 320 0.48 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 460 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 500 0.46 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 1400 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 230 0.49 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 1100 0.44 Functional ≤ 10μM

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