UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]cyclohexanecarboxam N-isopentyl-4-[[[2-(4-methyl-1-p…

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) 0.38 5.14 -34.6 3 6 1 85 404.575 6 ↓
Mid Mid (pH 6-8) 0.38 5 -21.89 2 6 0 88 403.567 6 ↓
Mid Mid (pH 6-8) 0.38 5.91 -18.99 2 6 0 88 403.567 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]cyclohexanecarboxamide N-butyl-4-[[[2-(4-methyl-1-piper…

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) 0.16 3.59 -36.28 3 6 1 85 390.548 6 ↓
Mid Mid (pH 6-8) 0.16 4.37 -22.89 2 6 0 88 389.54 6 ↓
Mid Mid (pH 6-8) 0.16 5.3 -19.76 2 6 0 88 389.54 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]cyclohexanecarboxamide N-tert-butyl-4-[[[3,4-dioxo-2-(1…

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) -0.33 2.76 -35.82 3 6 1 85 376.521 4 ↓
Mid Mid (pH 6-8) -0.33 3.54 -23.88 2 6 0 88 375.513 4 ↓
Mid Mid (pH 6-8) -0.33 4.5 -19.56 2 6 0 88 375.513 4 ↓

Parameters Provided:

ring.id = 57455
filter.purchasability = annotated
page.format = targets
page.num = 1
rolex-org.lang = zh-hans

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 = 57455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57455&filter.purchasability=annotated

Embed Link to Results