UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4097409
4097409

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Popular Name: Allicin Allicin

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-3-E Cathepsin B (cluster #3 Of 6), Eukaryotic Eukaryotes 8600 0.79 Binding ≤ 10μM
CATL1-2-E Cathepsin L (cluster #2 Of 5), Eukaryotic Eukaryotes 9300 0.78 Binding ≤ 10μM
Q95PM0-3-E Rhodesain (cluster #3 Of 3), Eukaryotic Eukaryotes 5310 0.82 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 1320 0.91 Binding ≤ 10μM
Z50425-19-O Plasmodium Falciparum (cluster #19 Of 22), Other Other 5210 0.82 Functional ≤ 10μM
Z80156-11-O HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other Other 5500 0.82 Functional ≤ 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) 2.06 -0.02 -9.12 0 1 0 17 162.279 5 ↓

Analogs

1530846
1530846

Draw Identity 99% 90% 80% 70%

Popular Name: Allicin Allicin

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-3-E Cathepsin B (cluster #3 Of 6), Eukaryotic Eukaryotes 8600 0.79 Binding ≤ 10μM
CATL1-2-E Cathepsin L (cluster #2 Of 5), Eukaryotic Eukaryotes 9300 0.78 Binding ≤ 10μM
Q95PM0-3-E Rhodesain (cluster #3 Of 3), Eukaryotic Eukaryotes 5310 0.82 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 1320 0.91 Binding ≤ 10μM
Z50425-19-O Plasmodium Falciparum (cluster #19 Of 22), Other Other 5210 0.82 Functional ≤ 10μM
Z80156-11-O HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other Other 5500 0.82 Functional ≤ 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) 2.06 -0.26 -9.78 0 1 0 17 162.279 5 ↓

Parameters Provided:

target.name = CATB-3-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 'CATB-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CATB-3-E&target.type=B10&filter.purchasability=purchasable

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