UCSF

ZINC26841927

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 40 No

Popular Name: (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-(2-hydroxyethyl)amino]propyl]-2-(3,5-ditert-butyl-4-hydr (2S)-3-[3-[2-(1,3-benzodioxol-5-…

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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) 5.91 11.49 -49.03 3 8 1 93 573.776 13 ↓
Hi High (pH 8-9.5) 5.91 9.12 -15.89 2 8 0 92 572.768 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 320 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 320 0.23 Functional ≤ 10μM

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