UCSF

ZINC36153378

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 28 No

Popular Name: (2S)-1-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-5-oxo-pyrrolidine-2-carboxyl (2S)-1-[(2S)-2-[[(1R)-1-ethoxyca…

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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) -0.17 11.26 -54.02 2 8 0 120 390.436 10 ↓
Mid Mid (pH 6-8) -0.17 10.35 -60.08 1 8 -1 116 389.428 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 63 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 63 0.36 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 63 0.36 Binding ≤ 10μM

Rings

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