UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[1,4,5,6,7,8-hexahydrospiro(2H-3,1-benzothiazine-4,1'-cyclohexane)-2-ylidene]benzamide 4-fluoro-N-[1,4,5,6,7,8-hexahydr…

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) 5.50 9.1 -37.35 1 3 1 43 359.49 1 ↓
Hi High (pH 8-9.5) 5.71 9.05 -8.22 1 3 0 41 358.482 1 ↓
Mid Mid (pH 6-8) 5.55 10.03 -8.51 1 3 0 41 358.482 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-4-(1H-benzimidazol-2-yl)-6-(3,4-dimethoxyphenyl)-5,6-dihydro-1,3-thiazin-2-imine (6S)-4-(1H-benzimidazol-2-yl)-6-…

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) 2.99 7.53 -35.4 3 6 1 85 367.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-4-(1H-benzimidazol-2-yl)-6-(2-furyl)-5,6-dihydro-1,3-thiazin-2-imine (6S)-4-(1H-benzimidazol-2-yl)-6-…

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) 2.60 6.59 -29.56 3 5 1 80 297.363 2 ↓
Hi High (pH 8-9.5) 2.60 6.17 -16.42 2 5 0 78 296.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6,6-trimethyl-3H-1,3-thiazin-2-imine 4,6,6-trimethyl-3H-1,3-thiazin-2…

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) 1.76 3.68 -34.65 2 2 1 38 157.262 0 ↓

Parameters Provided:

ring.id = 54213
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 = 54213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54213&filter.purchasability=annotated

Embed Link to Results