UCSF

ZINC28021065

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2009 31 No

Popular Name: (2S,3aS,7aS)-1-[(2R)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-oc (2S,3aS,7aS)-1-[(2R)-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) 2.90 11.84 -66.15 2 7 0 103 430.545 10 ↓
Hi High (pH 8-9.5) 2.90 10.75 -65.05 1 7 -1 99 429.537 10 ↓

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 80 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 80 0.32 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 1300 0.27 Binding ≤ 10μM

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