UCSF

ZINC44387328

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 24th, 2010 25 No

Popular Name: 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol 5-[(Z)-heptadec-8-enyl]benzene-1…

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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) 8.62 11.64 -5.14 2 2 0 40 346.555 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80039-2-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1430 0.33 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 460 0.35 Functional ≤ 10μM
Z80697-3-O Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other Other 1070 0.33 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1060 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1060 0.33 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 460 0.35 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1070 0.33 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 1430 0.33 Functional ≤ 10μM

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