UCSF

ZINC28110287

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 18 No

Popular Name: (2S,3aS,7aS)-1-[(2R)-2-methyl-3-sulfanyl-propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2S,3aS,7aS)-1-[(2R)-2-methyl-3-…

Find On: PubMed — Wikipedia — Google

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) 1.31 6.11 -61.58 0 4 -1 60 270.374 3 ↓

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 8 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 5.2 0.64 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 1100 0.46 Binding ≤ 10μM

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