UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Diethylammonium diethyldithiocarbamate Diethylammonium diethyldithiocar…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-2-E Carbonic Anhydrase I (cluster #2 Of 12), Eukaryotic Eukaryotes 790 1.07 Binding ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 15), Eukaryotic Eukaryotes 3100 0.96 Binding ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic Eukaryotes 6500 0.91 Binding ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 2 1.52 Functional ≤ 10μM
Z80295-3-O MT4 (Lymphocytes) (cluster #3 Of 8), Other Other 137 1.20 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) 1.82 5.22 -40.58 0 1 -1 3 148.276 3 ↓

Analogs

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Popular Name: Cystamine dihydrochloride Cystamine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 4300 0.94 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) -1.05 0.6 -100.5 6 2 2 55 154.304 5 ↓
Hi High (pH 8-9.5) -1.05 0.2 -44.19 5 2 1 54 153.296 5 ↓

Analogs

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Popular Name: Disulfiram Disulfiram

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 1259 0.52 Binding ≤ 10μM
TRPA1-6-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 3000 0.48 Functional ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 3981 0.47 Functional ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 3 0.75 Functional ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 3900 0.47 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 100 0.61 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 170 0.59 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 320 0.57 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) 3.71 10.59 -14.87 0 2 0 6 296.552 9 ↓

Parameters Provided:

target.name = Z80076-2-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 'Z80076-2-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=Z80076-2-O&target.type=F10&filter.purchasability=purchasable

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