UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36153310
36153310
13444312
13444312

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Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-phenylindan-1-yl]-3-sulfanyl-propanoyl]amino]propanoic (2S)-3-(1H-indol-3-yl)-2-[[(2R)-…

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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 27 0.30 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 10μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 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) 3.47 15.03 -54.45 2 5 -1 85 483.613 8 ↓

Analogs

36153303
36153303

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Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(1R)-5-phenylindan-1-yl]-3-sulfanyl-propanoyl]amino]propanoic (2S)-3-(1H-indol-3-yl)-2-[[(2S)-…

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 27 0.30 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 27 0.30 Binding ≤ 10μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 140 0.27 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 14 0.31 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) 3.47 14.65 -53.68 2 5 -1 85 483.613 8 ↓

Parameters Provided:

ring.id = 74126
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 = 74126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74126&filter.purchasability=annotated

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