UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aS)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepi (5aS,8aS)-5-[4-(trifluoromethyl)…

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) 3.10 8.23 -7.13 0 4 0 38 287.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aR)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepi (5aS,8aR)-5-[4-(trifluoromethyl)…

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) 3.10 6.46 -9.34 0 4 0 38 287.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocy (5aS,8aS)-5-[5-(trifluoromethyl)…

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) 2.42 9.71 -8.31 0 6 0 56 327.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aR)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocy (5aS,8aR)-5-[5-(trifluoromethyl)…

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) 2.42 8.81 -8.05 0 6 0 56 327.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aS)-5-[2-(2-pyridyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3,4,5a,6,7,8,8a-octahydrocy (5aS,8aS)-5-[2-(2-pyridyl)-6,7-d…

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) 3.08 8.88 -15.62 0 5 0 51 336.439 2 ↓
Lo Low (pH 4.5-6) 3.08 9.4 -25.29 1 5 1 52 337.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,8aR)-5-[2-(2-pyridyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3,4,5a,6,7,8,8a-octahydrocy (5aS,8aR)-5-[2-(2-pyridyl)-6,7-d…

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) 3.08 8.84 -11.35 0 5 0 51 336.439 2 ↓
Lo Low (pH 4.5-6) 3.08 9.36 -25.26 1 5 1 52 337.447 2 ↓

Parameters Provided:

ring.id = 503139
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 = 503139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503139&filter.purchasability=annotated

Embed Link to Results