UCSF

ZINC36153330

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 32 No

Popular Name: (1S,3aS,7aR)-2-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3-oxo-3a,4,5,6,7,7a- (1S,3aS,7aR)-2-[(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) 1.44 12.78 -51.98 2 8 0 120 444.528 10 ↓
Mid Mid (pH 6-8) 1.44 11.95 -61.17 1 8 -1 116 443.52 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 340 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 10μM

Rings

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