UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Diphenyl disulfide Diphenyl disulfide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 6700 0.52 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) 4.40 10.03 -4.17 0 0 0 0 218.346 3 ↓

Analogs

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Popular Name: IPA-3 IPA-3

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 7200 0.30 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) 6.19 8.89 -11.6 2 2 0 40 350.464 3 ↓
Hi High (pH 8-9.5) 6.19 9.63 -54.92 1 2 -1 43 349.456 3 ↓

Analogs

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Popular Name: Pyrocatechol Pyrocatechol

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 8900 0.88 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 9910 0.88 Binding ≤ 10μM
CAH5B-8-E Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic Eukaryotes 4200 0.94 Binding ≤ 10μM
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 10000 0.88 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) 0.99 -0.44 -6.18 2 2 0 40 110.112 0 ↓

Parameters Provided:

target.name = Z50425-21-O
target.type = F10
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 'Z50425-21-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50425-21-O&target.type=F10&filter.purchasability=purchasable

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