UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Angelicin Angelicin

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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 ↓

Analogs

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Popular Name: Bergapten Bergapten

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 3350 0.48 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 900 0.53 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) 2.28 5.76 -10.08 0 4 0 53 216.192 1 ↓

Analogs

39291087
39291087
39291089
39291089

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Popular Name: Methoxsalen Methoxsalen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.53 ADME/T ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 750 0.54 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 7800 0.45 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 700 0.54 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 2480 0.49 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 1200 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3160 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) 2.28 6.1 -16.38 0 4 0 53 216.192 1 ↓

Parameters Provided:

target.name = Z80164-6-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 'Z80164-6-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=Z80164-6-O&target.type=F10&filter.purchasability=purchasable

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