UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino-4-methylene-pentanedioic 2-[4-[2-(2,4-diaminopteridin-6-y…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 13 0.33 Functional ≤ 10μM
Z80221-1-O Manca (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 5500 0.22 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) -1.17 -6.48 -141.4 5 12 -2 212 449.427 9 ↓
Mid Mid (pH 6-8) -1.17 -6.28 -157.02 6 12 -1 214 450.435 9 ↓
Mid Mid (pH 6-8) -1.17 -6.26 -146.89 6 12 -1 214 450.435 9 ↓

Parameters Provided:

target.name = Z80221-1-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 'Z80221-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80221-1-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results