UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-4-oxo-N-[(1S)-1-(3-pyridyl)ethyl]-2-sulfanyl-3H-quinazoline-7-carboxamide N-methyl-4-oxo-N-[(1S)-1-(3-pyri…

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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) 1.09 4.87 -44 1 6 -1 85 339.4 3 ↓
Mid Mid (pH 6-8) 0.64 6.21 -17.44 2 6 0 82 340.408 3 ↓
Lo Low (pH 4.5-6) 0.64 6.66 -44.92 3 6 1 83 341.416 3 ↓

Analogs

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Popular Name: N-methyl-4-oxo-N-[(1R)-1-(3-pyridyl)ethyl]-2-sulfanyl-3H-quinazoline-7-carboxamide N-methyl-4-oxo-N-[(1R)-1-(3-pyri…

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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) 1.09 4.55 -43.22 1 6 -1 85 339.4 3 ↓
Mid Mid (pH 6-8) 0.64 5.88 -17.23 2 6 0 82 340.408 3 ↓
Lo Low (pH 4.5-6) 0.64 6.34 -48.71 3 6 1 83 341.416 3 ↓

Analogs

41821923
41821923

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Popular Name: 3-ethyl-4-oxo-N-[(1S)-1-(3-pyridyl)ethyl]-2-sulfanyl-quinazoline-7-carboxamide 3-ethyl-4-oxo-N-[(1S)-1-(3-pyrid…

Find On: PubMed — Wikipedia — Google

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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) 1.76 6.1 -42.08 1 6 -1 83 353.427 4 ↓
Mid Mid (pH 6-8) 1.30 7.37 -13.6 2 6 0 80 354.435 4 ↓
Lo Low (pH 4.5-6) 1.30 7.84 -50.59 3 6 1 81 355.443 4 ↓

Analogs

41821921
41821921

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-4-oxo-N-[(1R)-1-(3-pyridyl)ethyl]-2-sulfanyl-quinazoline-7-carboxamide 3-ethyl-4-oxo-N-[(1R)-1-(3-pyrid…

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) 1.76 6.1 -42.06 1 6 -1 83 353.427 4 ↓
Mid Mid (pH 6-8) 1.30 7.37 -13.58 2 6 0 80 354.435 4 ↓
Lo Low (pH 4.5-6) 1.30 7.84 -50.57 3 6 1 81 355.443 4 ↓

Parameters Provided:

ring.id = 64893
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 = 64893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64893&filter.purchasability=annotated

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