UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[(2R)-1-ethylpyrrolidin-2-yl]…

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) -0.85 1.86 -30.76 1 6 0 57 307.418 4 ↓
Hi High (pH 8-9.5) -0.85 -0.23 -6.5 0 6 0 56 306.41 4 ↓
Hi High (pH 8-9.5) -0.85 -0.16 -6.02 0 6 0 56 306.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) -0.85 1.43 -42.75 1 6 0 57 307.418 4 ↓
Hi High (pH 8-9.5) -0.85 -0.5 -6.53 0 6 0 56 306.41 4 ↓
Hi High (pH 8-9.5) -0.85 -0.91 -5.72 0 6 0 56 306.41 4 ↓

Parameters Provided:

ring.id = 584677
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 = 584677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=584677&filter.purchasability=annotated

Embed Link to Results