UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14087743
14087743
38139357
38139357
43562168
43562168
44404231
44404231

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Popular Name: Miltefosine Miltefosine

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 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) 2.84 5.27 -48.07 0 5 0 58 407.576 20 ↓

Analogs

43562168
43562168
44404231
44404231
8214614
8214614

Draw Identity 99% 90% 80% 70%

Popular Name: Miltefosine Miltefosine

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 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) 2.84 16.88 -47.16 0 5 0 59 407.576 20 ↓

Parameters Provided:

target.name = Z50458-2-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 'Z50458-2-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=Z50458-2-O&target.type=F10&filter.purchasability=purchasable

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