UCSF

ZINC27729850

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Substance Information

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

Popular Name: (2R,3aR,7aS)-1-[(2S)-2-[[(1R)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-ca (2R,3aR,7aS)-1-[(2S)-2-[[(1R)-1-…

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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) -0.43 6.79 -63.32 2 7 -1 117 339.412 7 ↓
Hi High (pH 8-9.5) -0.43 5.72 -117.71 1 7 -2 113 338.404 7 ↓

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 2 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.5 0.51 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1.5 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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