UCSF

ZINC64531842

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 No

Popular Name: 2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl 2-[2-[(E)-3-(1,3-benzodioxol-5-y…

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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) 5.62 13.77 -25.23 0 18 0 228 567.416 18 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-4-O Aorta (cluster #4 Of 6), Other Other 8400 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102306 Z102306 Aorta 8400 0.18 Functional ≤ 10μM

Rings

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

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