UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)pyrazol-3-amine 2-methyl-4-(5-methyl-1,3-benzoth…

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) 2.70 5.21 -10.87 2 4 0 57 244.323 1 ↓
Lo Low (pH 4.5-6) 2.70 5.37 -35.11 3 4 1 58 245.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methyl-pyrazol-3-amine 4-(5-fluoro-1,3-benzothiazol-2-y…

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) 2.41 4.87 -8.13 2 4 0 57 248.286 1 ↓
Lo Low (pH 4.5-6) 2.41 5.03 -36.58 3 4 1 58 249.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-bromo-1,3-benzothiazol-2-yl)-2-methyl-pyrazol-3-amine 4-(5-bromo-1,3-benzothiazol-2-yl…

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) 3.06 5.41 -7.64 2 4 0 57 309.192 1 ↓
Lo Low (pH 4.5-6) 3.06 5.57 -35.89 3 4 1 58 310.2 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(7-chloro-1,3-benzothiazol-2-yl)-2-methyl-pyrazol-3-amine 4-(7-chloro-1,3-benzothiazol-2-y…

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) 2.90 5.31 -9.33 2 4 0 57 264.741 1 ↓
Lo Low (pH 4.5-6) 2.90 5.47 -35.99 3 4 1 58 265.749 1 ↓

Parameters Provided:

ring.id = 547139
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 = 547139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547139&filter.purchasability=annotated

Embed Link to Results