UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36153610
36153610
29545766
29545766

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S,4S)-2-benzyl-5-phenyl-4-sulfanyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic (2S)-2-[[(2S,4S)-2-benzyl-5-phen…

Find On: PubMed — Wikipedia — Google

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 2400 0.24 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_HUMAN P08473 Neprilysin, Human 150 0.29 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 2400 0.24 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 150 0.29 Binding ≤ 10μM

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) 3.08 12.3 -55.96 2 5 -1 89 462.591 11 ↓

Analogs

36153605
36153605

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R,4S)-2-benzyl-5-phenyl-4-sulfanyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic (2S)-2-[[(2R,4S)-2-benzyl-5-phen…

Find On: PubMed — Wikipedia — Google

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 2400 0.24 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_HUMAN P08473 Neprilysin, Human 150 0.29 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 2400 0.24 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 150 0.29 Binding ≤ 10μM

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) 3.08 12.41 -59.25 2 5 -1 89 462.591 11 ↓

Parameters Provided:

ring.id = 74304
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 74304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74304&filter.purchasability=annotated

Embed Link to Results