UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4758337
4758337
5275811
5275811
5275908
5275908
5276646
5276646
5276735
5276735

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Popular Name: 5Alpha-androst-16-en-3alpha-ol 5Alpha-androst-16-en-3alpha-ol

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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
NR1I3-1-E Constitutive Androstane Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.46 Binding ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 200 0.47 ADME/T ≤ 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) 4.51 7.69 -2.28 1 1 0 20 274.448 0 ↓

Analogs

14096305
14096305

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Popular Name: Artesunate Artesunate

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102013-1-O Plasmodium Malariae (cluster #1 Of 2), Other Other 3 0.44 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z102116-2-O Toxoplasma Gondii RH (cluster #2 Of 2), Other Other 213 0.35 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.42 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.44 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1800 0.30 Functional ≤ 10μM
Z80672-1-O ADR5000 Cell Line (cluster #1 Of 1), Other Other 1200 0.31 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 4580 0.28 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2900 0.29 ADME/T ≤ 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) 2.75 -1.53 -50.29 0 8 -1 103 383.417 5 ↓

Analogs

8214489
8214489

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Popular Name: ARTESUNATE ARTESUNATE

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102013-1-O Plasmodium Malariae (cluster #1 Of 2), Other Other 3 0.44 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z102116-2-O Toxoplasma Gondii RH (cluster #2 Of 2), Other Other 213 0.35 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.42 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.44 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1800 0.30 Functional ≤ 10μM
Z80672-1-O ADR5000 Cell Line (cluster #1 Of 1), Other Other 1200 0.31 Functional ≤ 10μM
Z81338-3-O T-cells (cluster #3 Of 3), Other Other 4580 0.28 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2900 0.29 ADME/T ≤ 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) 2.75 7.73 -53.19 0 8 -1 103 383.417 5 ↓

Parameters Provided:

target.name = Z80936-2-O
target.type = A10
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 'Z80936-2-O' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z80936-2-O&target.type=A10&filter.purchasability=purchasable

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