UCSF

ZINC13782743

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 No

Popular Name: 2-[(9S)-10-oxo-9-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-11-azaspiro[4.6]undecan-11-yl]acetic 2-[(9S)-10-oxo-9-[[(2S)-3-phenyl…

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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) 1.58 8.86 -68.27 1 6 -1 90 403.524 6 ↓
Hi High (pH 8-9.5) 1.58 9.39 -123.54 1 6 -2 90 402.516 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5552397; US5646276; US5654294 IBM Patent Data

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 6 0.41 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 426 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 6 0.41 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 426 0.32 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 6 0.41 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 426 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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