UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-K73500942-001-01-5 BRD-K73500942-001-01-5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT2A1-1-E Sarcoplasmic/endoplasmic Reticulum Calcium ATP-ase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
AT2A2-1-E Sarcoplasmic/endoplasmic Reticulum Calcium ATPase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 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) 3.98 12.35 -19.42 2 12 0 172 622.708 15 ↓

Analogs

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Popular Name: thapsigargin thapsigargin

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT2A1-1-E Sarcoplasmic/endoplasmic Reticulum Calcium ATP-ase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AT2A2-1-E Sarcoplasmic/endoplasmic Reticulum Calcium ATPase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.24 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3981 0.16 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 0 0.00 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) 4.99 3.5 -16.81 2 12 0 171 650.762 17 ↓

Parameters Provided:

annotation.name = AT2A2_HUMAN
anotation.type = B10
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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'AT2A2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=AT2A2_HUMAN&filter.purchasability=purchasable

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