UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36153386
36153386
36153391
36153391
36153395
36153395

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Popular Name: (2S)-2-[[(1R)-1-[[[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl-hydroxy- (2S)-2-[[(1R)-1-[[[[2-[[(2R)-2-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.19 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 6400 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 110 0.25 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) -0.99 2.59 -102.28 9 12 0 215 563.592 16 ↓
Mid Mid (pH 6-8) -0.99 2.36 -82.52 8 12 -1 213 562.584 16 ↓

Analogs

36153391
36153391
36153395
36153395
36153382
36153382

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-1-[[[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl-hydroxy- (2R)-2-[[(1R)-1-[[[[2-[[(2R)-2-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.19 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 6400 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 110 0.25 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) -0.99 2.5 -79.24 9 12 0 215 563.592 16 ↓
Mid Mid (pH 6-8) -0.99 2.39 -84.02 8 12 -1 213 562.584 16 ↓

Analogs

36153395
36153395
36153382
36153382
36153386
36153386

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-1-[[[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl-hydroxy- (2S)-2-[[(1S)-1-[[[[2-[[(2R)-2-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.19 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 6400 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 110 0.25 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) -0.99 3.48 -96.02 9 12 0 215 563.592 16 ↓
Mid Mid (pH 6-8) -0.99 3.09 -79.29 8 12 -1 213 562.584 16 ↓

Analogs

36153382
36153382
36153386
36153386

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-1-[[[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]methyl-hydroxy- (2R)-2-[[(1S)-1-[[[[2-[[(2R)-2-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.19 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_RAT P07861 Neprilysin, Rat 110 0.25 Binding ≤ 1μM
ACE2_RAT Q5EGZ1 Angiotensin-converting Enzyme-related Carboxypeptidase, Rat 6400 0.19 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 110 0.25 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) -0.99 2.62 -103.47 9 12 0 215 563.592 16 ↓
Mid Mid (pH 6-8) -0.99 2.22 -85.49 8 12 -1 213 562.584 16 ↓

Parameters Provided:

ring.id = 74191
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 = 74191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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