UCSF

ZINC28096360

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 19 No

Popular Name: (1R,3aS,7aR)-2-[(2R)-2-methyl-3-sulfanyl-propanoyl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-car (1R,3aS,7aR)-2-[(2R)-2-methyl-3-…

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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) -0.16 7.34 -45.79 0 5 -1 78 284.357 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 14 0.58 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 14 0.58 Binding ≤ 10μM

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