UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]cyclohexanecarboxa N-cyclohexyl-4-[[[2-(4-methyl-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) 0.63 5.61 -28.93 3 6 1 85 416.586 4 ↓
Hi High (pH 8-9.5) 0.63 6.39 -21.05 2 6 0 88 415.578 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]cyc N-[(1S,2R,3R)-2,3-dimethylcycloh…

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) 0.87 5.24 -38.86 3 6 1 85 430.613 4 ↓
Mid Mid (pH 6-8) 0.87 6.02 -25.9 2 6 0 88 429.605 4 ↓
Mid Mid (pH 6-8) 0.87 6.79 -19.95 2 6 0 88 429.605 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]cyc N-[(1S,2R,3S)-2,3-dimethylcycloh…

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) 0.87 5.89 -36.55 3 6 1 85 430.613 4 ↓
Mid Mid (pH 6-8) 0.87 6.68 -24.41 2 6 0 88 429.605 4 ↓
Mid Mid (pH 6-8) 0.87 7.44 -21.54 2 6 0 88 429.605 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]cyc N-[(1R,2R,3S)-2,3-dimethylcycloh…

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) 0.87 5.64 -38.92 3 6 1 85 430.613 4 ↓
Mid Mid (pH 6-8) 0.87 6.43 -25.9 2 6 0 88 429.605 4 ↓

Parameters Provided:

ring.id = 57343
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 = 57343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57343&filter.purchasability=annotated

Embed Link to Results