UCSF

ZINC44386988

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone 2,5-dihydroxy-3-pentadecyl-1,4-b…

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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) 6.64 11.55 -38.65 1 4 -1 77 349.491 14 ↓
Hi High (pH 8-9.5) 6.64 14.69 -99.63 0 4 -2 80 348.483 14 ↓
Hi High (pH 8-9.5) 6.64 11.45 -41.3 1 4 -1 77 349.491 14 ↓

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 1830 0.32 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1420 0.33 Functional ≤ 10μM
Z80697-2-O Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other Other 1510 0.33 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1860 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1860 0.32 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1420 0.33 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1510 0.33 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 1830 0.32 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.