UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-phenyl-3-(9H-purin-6-ylsulfanyl)propanenitrile (3R)-3-phenyl-3-(9H-purin-6-ylsu…

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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) 1.58 9.34 -17.24 1 5 0 78 281.344 4 ↓
Hi High (pH 8-9.5) 1.58 8.86 -43.2 0 5 -1 77 280.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-(9H-purin-6-ylsulfanyl)propanenitrile (3S)-3-phenyl-3-(9H-purin-6-ylsu…

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) 1.58 9.34 -17.27 1 5 0 78 281.344 4 ↓
Hi High (pH 8-9.5) 1.58 8.86 -43.19 0 5 -1 77 280.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-phenyl-3-(9H-purin-6-ylsulfanyl)propanamidine (3R)-3-phenyl-3-(9H-purin-6-ylsu…

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) 1.49 6.48 -50.35 5 6 1 106 299.383 5 ↓
Mid Mid (pH 6-8) 1.49 6.03 -53.99 4 6 0 104 298.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-(9H-purin-6-ylsulfanyl)propanamidine (3S)-3-phenyl-3-(9H-purin-6-ylsu…

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) 1.49 6.48 -50.35 5 6 1 106 299.383 5 ↓
Mid Mid (pH 6-8) 1.49 6.03 -53.98 4 6 0 104 298.375 5 ↓

Parameters Provided:

ring.id = 383564
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 = 383564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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