UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: benzaldehyde thiosemicarbazone benzaldehyde thiosemicarbazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-2-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.59 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) 1.88 4.45 -10.76 3 3 0 50 179.248 3 ↓

Analogs

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Popular Name: N-{4-[amino(hydroxyimino)methyl]benzyl}-4-chlorobenzamide N-{4-[amino(hydroxyimino)methyl]…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-2-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 0.39 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) 1.52 4.04 -10.97 4 5 0 88 303.749 4 ↓
Lo Low (pH 4.5-6) 1.52 3.87 -39.99 5 5 1 89 304.757 4 ↓

Parameters Provided:

target.name = DRTS-2-E
target.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 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 'DRTS-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=DRTS-2-E&target.type=B10&filter.purchasability=purchasable

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