UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2797217
2797217

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Popular Name: (7R)-5-(4-chlorophenyl)-7-(1-naphthyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(4-chlorophenyl)-7-(1-nap…

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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) 4.93 14.85 -12.55 0 4 0 43 358.832 2 ↓
Mid Mid (pH 6-8) 4.94 15.84 -48.32 2 4 1 47 359.84 2 ↓

Analogs

2797216
2797216

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Popular Name: (7S)-5-(4-chlorophenyl)-7-(1-naphthyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(4-chlorophenyl)-7-(1-nap…

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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) 4.93 14.28 -13.05 0 4 0 43 358.832 2 ↓
Mid Mid (pH 6-8) 4.94 15.85 -48.68 2 4 1 47 359.84 2 ↓

Analogs

2797367
2797367

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Popular Name: (7S)-5-(4-methoxyphenyl)-7-(1-naphthyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(4-methoxyphenyl)-7-(1-na…

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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) 4.31 13.05 -14.07 0 5 0 52 354.413 3 ↓
Mid Mid (pH 6-8) 4.31 13.57 -32.27 1 5 1 54 355.421 3 ↓
Lo Low (pH 4.5-6) 4.31 13.39 -35.87 1 5 1 54 355.421 3 ↓

Analogs

2797366
2797366

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5-(4-methoxyphenyl)-7-(1-naphthyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(4-methoxyphenyl)-7-(1-na…

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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) 4.31 13.67 -13.54 0 5 0 52 354.413 3 ↓
Mid Mid (pH 6-8) 4.31 14.19 -32.25 1 5 1 54 355.421 3 ↓
Lo Low (pH 4.5-6) 4.31 13.99 -36.52 1 5 1 54 355.421 3 ↓

Parameters Provided:

ring.id = 240089
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 = 240089 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=240089&filter.purchasability=annotated

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