UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS)-7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazine (8aS)-7-[[4-(4-methylpiperazine-…

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) -0.51 7.48 -53.89 1 7 1 65 389.501 3 ↓
Mid Mid (pH 6-8) -0.51 5.09 -17.21 0 7 0 64 388.493 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR)-7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazine (8aR)-7-[[4-(4-methylpiperazine-…

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) -0.51 7.58 -57.49 1 7 1 65 389.501 3 ↓
Mid Mid (pH 6-8) -0.51 5.17 -17.21 0 7 0 64 388.493 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS)-7-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazine- (8aS)-7-[[4-(4-ethylpiperazine-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) -0.13 8.16 -51.98 1 7 1 65 403.528 4 ↓
Mid Mid (pH 6-8) -0.13 5.89 -17.03 0 7 0 64 402.52 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR)-7-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazine- (8aR)-7-[[4-(4-ethylpiperazine-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) -0.13 8.15 -56.39 1 7 1 65 403.528 4 ↓
Mid Mid (pH 6-8) -0.13 5.82 -17.06 0 7 0 64 402.52 4 ↓

Parameters Provided:

ring.id = 85526
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 = 85526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=85526&filter.purchasability=annotated

Embed Link to Results