UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Longikaurin E Longikaurin E

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1800 0.29 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 1900 0.29 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2400 0.28 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 3900 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) 2.18 5.94 -9.99 2 6 0 93 390.476 2 ↓

Analogs

44136278
44136278
3951737
3951737

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Popular Name: Epothilone A Epothilone A

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 20 0.32 Binding ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 6 0.34 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1120 0.25 Functional ≤ 10μM
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 2 0.36 Functional ≤ 10μM
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 20 0.32 Functional ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 6 0.34 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1 0.37 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 2 0.36 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 3 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 3 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 2 0.36 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) 3.26 -2.03 -12.58 2 7 0 109 493.666 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cynaropicrin Cynaropicrin

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 3200 0.31 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 5800 0.29 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) 0.90 4 -12.64 2 6 0 93 346.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 20304-47-6; C08854; Calactin 20304-47-6; C08854; Calactin

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Vendors

    None

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-3-O LoVo (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 50 0.27 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 40 0.27 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 20 0.28 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 20 0.28 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 41 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) 1.15 -5.86 -18.18 3 9 0 131 532.63 2 ↓

Parameters Provided:

target.name = Z80224-7-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 'Z80224-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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