UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14087743
14087743
38139357
38139357
43562168
43562168
44404231
44404231

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Popular Name: Miltefosine Miltefosine

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And 1 More

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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

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Popular Name: Miltefosine Miltefosine

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Vendors

And 1 More

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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 ↓

Analogs

43562168
43562168
44404231
44404231
8214614
8214614

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Popular Name: Stearylphosphocholine Stearylphosphocholine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 2400 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) 3.85 18.45 -47.68 0 5 0 59 435.63 22 ↓

Analogs

14278466
14278466

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Popular Name: KRX-0401 KRX-0401

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 0.25 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) 4.24 19.34 -56.13 0 5 0 59 461.668 20 ↓

Analogs

8214653
8214653

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Popular Name: KRX-0401 KRX-0401

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 0.25 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) 4.24 19.34 -56.16 0 5 0 59 461.668 20 ↓

Analogs

9915691
9915691
15206761
15206761
34587864
34587864

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Popular Name: Di-O-benzyl-alpha-lecithin Di-O-benzyl-alpha-lecithin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 4150 0.25 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) -1.51 13.43 -51.56 0 7 0 77 437.473 14 ↓

Analogs

15206761
15206761
34587864
34587864
9915689
9915689

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Popular Name: Di-O-benzyl-alpha-lecithin Di-O-benzyl-alpha-lecithin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 4150 0.25 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) -1.51 13.23 -51.24 0 7 0 77 437.473 14 ↓

Analogs

34587864
34587864
9915689
9915689
9915691
9915691

Draw Identity 99% 90% 80% 70%

Popular Name: Di-O-benzyl-alpha-lecithin Di-O-benzyl-alpha-lecithin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 4150 0.25 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) -1.51 13.43 -51.97 0 7 0 77 437.473 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Di-O-benzyl-alpha-lecithin Di-O-benzyl-alpha-lecithin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 4150 0.25 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

Analogs

14255579
14255579
17654196
17654196
38143169
38143169
43379726
43379726
43379728
43379728

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Popular Name: PC(O-16:0/O-1:0) PC(O-16:0/O-1:0)

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3580 0.23 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) 2.80 17.34 -48.05 0 7 0 77 495.682 25 ↓

Analogs

43379726
43379726
43379728
43379728
14255579
14255579
8860523
8860523

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Popular Name: 1-O-Palmityl-2-O-methyl-DL-glycero-3-phosphocholine 1-O-Palmityl-2-O-methyl-DL-glyce…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3580 0.23 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) 2.80 17.14 -48.93 0 7 0 77 495.682 25 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PC(O-16:0/O-1:0) PC(O-16:0/O-1:0)

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3580 0.23 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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-O-Palmityl-2-O-methyl-DL-glycero-3-phosphocholine 1-O-Palmityl-2-O-methyl-DL-glyce…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3580 0.23 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

Parameters Provided:

target.name = Z50459-4-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 'Z50459-4-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=Z50459-4-O&target.type=F10&filter.purchasability=purchasable

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