UCSF

ZINC64532239

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 No

Popular Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[2,4-dihydroxy-6-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methox (E)-3-(1,3-benzodioxol-5-yl)-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) 3.60 3.6 -29.32 2 10 0 137 412.354 6 ↓
Hi High (pH 8-9.5) 3.60 4.37 -56.09 1 10 -1 140 411.346 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-6-O Aorta (cluster #6 Of 6), Other Other 8900 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102306 Z102306 Aorta 8900 0.24 Functional ≤ 10μM

Rings

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

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