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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36153334
36153334
36153338
36153338
36153341
36153341

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aR)-2-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3-oxo-3a,4,5,6,7,7a- (1S,3aS,7aR)-2-[(2S)-2-[[(1R)-1-…

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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 340 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 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) 1.44 12.78 -51.98 2 8 0 120 444.528 10 ↓
Mid Mid (pH 6-8) 1.44 11.95 -61.17 1 8 -1 116 443.52 10 ↓

Analogs

36153338
36153338
36153341
36153341
36153330
36153330

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aR)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3-oxo-3a,4,5,6,7,7a- (1S,3aS,7aR)-2-[(2S)-2-[[(1S)-1-…

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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 340 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 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) 1.44 12.03 -55.51 2 8 0 120 444.528 10 ↓
Mid Mid (pH 6-8) 1.44 11.83 -58.07 1 8 -1 116 443.52 10 ↓

Analogs

36153341
36153341
36153330
36153330

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aR)-2-[(2R)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3-oxo-3a,4,5,6,7,7a- (1S,3aS,7aR)-2-[(2R)-2-[[(1R)-1-…

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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 340 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 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) 1.44 12.18 -58.6 2 8 0 120 444.528 10 ↓
Mid Mid (pH 6-8) 1.44 11.67 -56.09 1 8 -1 116 443.52 10 ↓

Analogs

36153330
36153330

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aR)-2-[(2R)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3-oxo-3a,4,5,6,7,7a- (1S,3aS,7aR)-2-[(2R)-2-[[(1S)-1-…

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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 340 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 340 0.28 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) 1.44 12.78 -54.65 2 8 0 120 444.528 10 ↓
Mid Mid (pH 6-8) 1.44 11.92 -62.76 1 8 -1 116 443.52 10 ↓

Analogs

36153350
36153350
28097737
28097737

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,7aR)-3-oxo-2-(3-sulfanylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic (1R,3aR,7aR)-3-oxo-2-(3-sulfanyl…

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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 13 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 13 0.61 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 13 0.61 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) -0.63 7.01 -50.18 0 5 -1 78 270.33 3 ↓

Analogs

36153346
36153346

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,7aS)-3-oxo-2-(3-sulfanylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic (1R,3aR,7aS)-3-oxo-2-(3-sulfanyl…

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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 13 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 13 0.61 Binding ≤ 1μM
ACE_RAT P47820 Angiotensin-converting Enzyme, Rat 13 0.61 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) -0.63 6.95 -50.95 0 5 -1 78 270.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,7aR)-1-oxo-3,4,5,6,7,7a-hexahydro-2H-isoindol-3a-yl]acetic 2-[(3aR,7aR)-1-oxo-3,4,5,6,7,7a-…

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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) 0.65 2.99 -41.36 1 4 -1 69 196.226 2 ↓
Lo Low (pH 4.5-6) 0.65 1 -7.97 2 4 0 66 197.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,7aR)-1-oxo-3,4,5,6,7,7a-hexahydro-2H-isoindol-3a-yl]acetic 2-[(3aS,7aR)-1-oxo-3,4,5,6,7,7a-…

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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) 0.65 2.83 -43.25 1 4 -1 69 196.226 2 ↓
Lo Low (pH 4.5-6) 0.65 0.85 -7.68 2 4 0 66 197.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,7aS)-1-oxo-3,4,5,6,7,7a-hexahydro-2H-isoindol-3a-yl]acetic 2-[(3aR,7aS)-1-oxo-3,4,5,6,7,7a-…

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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) 0.65 2.82 -43.28 1 4 -1 69 196.226 2 ↓
Lo Low (pH 4.5-6) 0.65 0.84 -7.68 2 4 0 66 197.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,7aS)-1-oxo-3,4,5,6,7,7a-hexahydro-2H-isoindol-3a-yl]acetic 2-[(3aS,7aS)-1-oxo-3,4,5,6,7,7a-…

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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) 0.65 2.92 -41.5 1 4 -1 69 196.226 2 ↓
Lo Low (pH 4.5-6) 0.65 0.95 -7.92 2 4 0 66 197.234 2 ↓

Parameters Provided:

ring.id = 74154
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 = 74154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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