UCSF

ZINC38600676

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2010 19 Yes

Popular Name: 3-[(1R,5R)-6,6-dimethoxy-3-methyl-3-azabicyclo[3.2.0]heptan-5-yl]phenol 3-[(1R,5R)-6,6-dimethoxy-3-methy…

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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) 1.88 4.21 -40.07 2 4 1 43 264.345 3 ↓
Hi High (pH 8-9.5) 1.88 1.72 -5.63 1 4 0 42 263.337 3 ↓

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 5), Other Other 61 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 579 0.46 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 579 0.46 Binding ≤ 10μM

Rings

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