UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-(trifluoromethyl)-2-pyridinyl (2,2-dichlorocyclopropyl)methyl sulfide 3-chloro-5-(trifluoromethyl)-2-p…

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) 5.01 1.62 -3.96 0 1 0 12 336.593 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-(trifluoromethyl)-2-pyridinyl (2,2-dichlorocyclopropyl)methyl sulfide 3-chloro-5-(trifluoromethyl)-2-p…

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) 5.01 1.64 -3.95 0 1 0 12 336.593 4 ↓

Analogs

42374950
42374950
335060
335060
481446
481446

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(cyclopropylmethylsulfanyl)pyridine-3-carboxylic 6-(cyclopropylmethylsulfanyl)pyr…

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) 2.08 6.87 -43.44 0 3 -1 53 208.262 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylsulfanyl)-4,6-dimethyl-pyridine-3-carboxylic 2-(cyclopropylmethylsulfanyl)-4,…

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) 2.85 8.15 -54.77 0 3 -1 53 236.316 4 ↓
Lo Low (pH 4.5-6) 2.85 8.52 -46.41 1 3 0 54 237.324 4 ↓

Parameters Provided:

ring.id = 228655
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 = 228655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228655&filter.purchasability=annotated

Embed Link to Results