UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4245610
4245610
32218440
32218440
32218441
32218441
32218442
32218442
32218443
32218443

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Popular Name: Captopril Captopril

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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 23 0.76 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
AMPB-1-E Aminopeptidase B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
AMPE-1-E Aminopeptidase A (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
AMPN-1-E Aminopeptidase N (cluster #1 Of 5), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
DAPE-1-B Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial Bacteria 3300 0.55 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) -1.09 5.14 -56.41 0 4 -1 60 216.282 3 ↓

Analogs

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Popular Name: Penicillamine Penicillamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DAPE-1-B Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial Bacteria 4600 0.83 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) -1.90 1.56 -30.58 3 3 0 68 149.215 2 ↓
Hi High (pH 8-9.5) -1.90 2.19 -85.08 3 3 -1 68 148.207 2 ↓
Hi High (pH 8-9.5) -1.90 1.24 -39.37 2 3 -1 66 148.207 2 ↓

Parameters Provided:

annotation.name = DAPE_HAEIN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DAPE\\_HAEIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=DAPE_HAEIN&filter.purchasability=purchasable

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