UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.34 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 520 0.40 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 620 0.40 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.42 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) 3.61 5.18 -13.56 2 6 0 91 303.362 7 ↓
Hi High (pH 8-9.5) 3.80 2.8 -43.27 1 6 -1 98 302.354 7 ↓

Analogs

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Popular Name: 6-(3,5-difluoroanilino)-9-ethyl-purine-2-carbonitrile 6-(3,5-difluoroanilino)-9-ethyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-3-E Dipeptidyl Peptidase I (cluster #3 Of 3), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
CATH-2-E Cathepsin H (cluster #2 Of 2), Eukaryotic Eukaryotes 126 0.44 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 117 0.44 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.42 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
CATZ-1-E Cathepsin Z (cluster #1 Of 1), Eukaryotic Eukaryotes 933 0.38 Binding ≤ 10μM
CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.47 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) 3.30 9.43 -10.66 1 6 0 79 300.272 3 ↓

Parameters Provided:

target.name = PAPA1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PAPA1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PAPA1-1-E&target.type=B10&filter.purchasability=purchasable

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