UCSF

ZINC13760977

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 No

Popular Name: (8S,11R)-10-oxo-11-(sulfanylmethyl)-9-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-8-carboxyli (8S,11R)-10-oxo-11-(sulfanylmeth…

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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) 2.01 8.08 -48.3 1 4 -1 69 334.461 2 ↓
Hi High (pH 8-9.5) 2.01 8.61 -112.5 1 4 -2 69 333.453 2 ↓

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 118 0.42 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 175 0.41 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.38 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 445 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 175 0.41 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 118 0.42 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 620 0.38 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 445 0.39 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 175 0.41 Binding ≤ 10μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 118 0.42 Binding ≤ 10μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 620 0.38 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 445 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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