UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39049630
39049630

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Popular Name: 2H-Pyran-2-one, 4-ethynyl-6-methyl- (9CI) 2H-Pyran-2-one, 4-ethynyl-6-meth…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 2000 0.80 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 3100 0.77 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) 0.62 5.61 -11.27 0 2 0 30 134.134 0 ↓

Analogs

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Popular Name: 4-(3-hydroxy-4-methoxy-phenyl)chromen-2-one 4-(3-hydroxy-4-methoxy-phenyl)ch…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 96 0.49 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 120 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) 3.08 6.67 -12.94 1 4 0 60 268.268 2 ↓

Analogs

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Popular Name: Angelicin Angelicin

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Vendors

And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.56 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 900 0.60 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 2600 0.56 Functional ≤ 10μM
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 1200 0.59 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 900 0.60 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 4400 0.54 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 900 0.60 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) 2.29 2.86 -14.35 0 3 0 43 186.166 0 ↓

Parameters Provided:

target.name = Z80186-5-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 'Z80186-5-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=Z80186-5-O&target.type=F10&filter.purchasability=purchasable

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