UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

538611
538611

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Popular Name: (5R)-7-keto-N-(3-methoxyphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (5R)-7-keto-N-(3-methoxyphenyl)-…

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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) 0.47 4.03 -26.97 2 8 0 98 287.279 3 ↓
Lo Low (pH 4.5-6) 0.65 4.71 -53.1 3 8 1 103 288.287 3 ↓

Analogs

538609
538609

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Popular Name: (5S)-7-keto-N-(3-methoxyphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (5S)-7-keto-N-(3-methoxyphenyl)-…

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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) 0.47 4.89 -16.36 2 8 0 98 287.279 3 ↓
Lo Low (pH 4.5-6) 0.65 4.36 -51.85 3 8 1 103 288.287 3 ↓

Analogs

540901
540901

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Popular Name: (5R)-N-(4-fluoro-3-nitro-phenyl)-7-keto-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamid (5R)-N-(4-fluoro-3-nitro-phenyl)…

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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) 0.49 5.47 -29.51 2 10 0 135 320.24 3 ↓
Lo Low (pH 4.5-6) 0.67 6.15 -64.11 3 10 1 139 321.248 3 ↓

Analogs

540900
540900

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Popular Name: (5S)-N-(4-fluoro-3-nitro-phenyl)-7-keto-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamid (5S)-N-(4-fluoro-3-nitro-phenyl)…

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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) 0.49 6.33 -27.24 2 10 0 135 320.24 3 ↓
Lo Low (pH 4.5-6) 0.67 5.8 -58.59 3 10 1 139 321.248 3 ↓

Analogs

541757
541757
529346
529346
529348
529348

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Popular Name: BRD-A08235418-001-01-5 BRD-A08235418-001-01-5

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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) 1.72 5.86 -22.68 2 7 0 89 326.143 2 ↓
Lo Low (pH 4.5-6) 1.90 6.55 -50.84 3 7 1 93 327.151 2 ↓

Analogs

529346
529346
529348
529348

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Popular Name: BRD-A08235418-001-01-5 BRD-A08235418-001-01-5

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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) 1.72 6.74 -13.81 2 7 0 89 326.143 2 ↓
Lo Low (pH 4.5-6) 1.90 6.2 -49.85 3 7 1 93 327.151 2 ↓

Parameters Provided:

ring.id = 221013
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 = 221013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221013&filter.purchasability=annotated

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