UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (-)-Epicatechin gallate (-)-Epicatechin gallate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 1200 0.26 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) 1.99 -4.43 -19.88 7 10 0 177 442.376 4 ↓

Analogs

4544252
4544252
8681494
8681494
3978503
3978503

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Popular Name: 3-Galloylcatechin 3-Galloylcatechin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 1000 0.26 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) 2.54 -10.21 -20.21 7 10 0 177 442.376 4 ↓

Analogs

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Popular Name: 1-oxido-2-phenyl-indol-1-ium-3-one 1-oxido-2-phenyl-indol-1-ium-3-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 889 0.50 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) 1.42 7.43 -15.39 0 3 0 43 223.231 1 ↓

Analogs

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Popular Name: 7H-1,3-Dioxolo[4,5-f]indol-7-one, 6-ethyl-, 5-oxide (9CI) 7H-1,3-Dioxolo[4,5-f]indol-7-one…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 3560 0.48 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) 0.41 3.95 -11.89 0 5 0 61 219.196 1 ↓

Analogs

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Popular Name: 5,6-dimethoxy-1-oxido-2-phenyl-indol-1-ium-3-one 5,6-dimethoxy-1-oxido-2-phenyl-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 1890 0.38 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) 1.05 1.38 -13.17 0 5 0 60 283.283 3 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-1-oxido-indol-1-ium-3-one 2-(4-methoxyphenyl)-1-oxido-indo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 195 0.49 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 124 0.51 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) 1.48 1.02 -14.83 0 4 0 51 253.257 2 ↓

Parameters Provided:

target.name = Z50136-1-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 'Z50136-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50136-1-O&target.type=F10&filter.purchasability=purchasable

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