UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,7-dimethyl-N-[[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]a 2,7-dimethyl-N-[[(2S)-2-methyl-2…

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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) 2.50 10.21 -96.79 3 5 2 53 340.471 3 ↓
Hi High (pH 8-9.5) 2.50 7.68 -7.51 1 5 0 50 338.455 3 ↓
Mid Mid (pH 6-8) 2.50 9.8 -44.18 2 5 1 51 339.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-N-[[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]a 2,7-dimethyl-N-[[(2R)-2-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 10.2 -96.59 3 5 2 53 340.471 3 ↓
Hi High (pH 8-9.5) 2.50 7.67 -7.59 1 5 0 50 338.455 3 ↓
Mid Mid (pH 6-8) 2.50 9.79 -44.16 2 5 1 51 339.463 3 ↓

Parameters Provided:

ring.id = 407736
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 407736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=407736&filter.purchasability=annotated

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