UCSF

ZINC27315265

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 26 No

Popular Name: (2S)-1-[(2S,3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxo-butanoyl]pyrrolidine-2-carboxylic (2S)-1-[(2S,3R)-3-acetylsulfanyl…

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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) 0.64 8.25 -63 0 6 -1 95 380.417 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 617 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 617 0.33 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 617 0.33 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.