UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4026300
4026300
4026301
4026301
4073972
4073972
4073973
4073973
5696447
5696447

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Popular Name: Digitoxigenin Digitoxigenin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT12A-1-E Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.37 Binding ≤ 10μM
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
Z100253-1-O Monoclonal Antibody (mAb) (cluster #1 Of 1), Other Other 880 0.31 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.32 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1500 0.30 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 600 0.32 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 620 0.32 Functional ≤ 10μM
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 9610 0.26 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) 2.47 6.57 -10.93 2 4 0 67 374.521 1 ↓

Analogs

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Popular Name: Arecoline hydrobromide Arecoline hydrobromide

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5 1.06 Binding ≤ 10μM
ACM2-6-E Muscarinic Acetylcholine Receptor M2 (cluster #6 Of 6), Eukaryotic Eukaryotes 9150 0.64 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 5700 0.67 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 270 0.84 Binding ≤ 10μM
Z104303-5-O Muscarinic Acetylcholine Receptor (cluster #5 Of 7), Other Other 77 0.91 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.79 Functional ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 545 0.80 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 1200 0.75 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 = Z50512-4-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 'Z50512-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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