UCSF
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Analogs

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Popular Name: (2R)-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (2R)-2-[1-methyl-3-(4-pyridyl)py…

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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) 1.13 4.24 -12.33 2 6 0 72 305.341 2 ↓
Lo Low (pH 4.5-6) 1.13 4.69 -49.27 3 6 1 73 306.349 2 ↓

Analogs

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Popular Name: (2R)-3-allyl-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-1,2-dihydroquinazolin-4-one (2R)-3-allyl-2-[1-methyl-3-(4-py…

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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) 1.55 7.71 -11.89 1 6 0 63 345.406 4 ↓
Lo Low (pH 4.5-6) 1.55 8.17 -49.46 2 6 1 64 346.414 4 ↓

Analogs

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Popular Name: (2R)-7-chloro-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (2R)-7-chloro-2-[1-methyl-3-(4-p…

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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) 1.79 4.76 -11.24 2 6 0 72 339.786 2 ↓
Lo Low (pH 4.5-6) 1.79 5.21 -48.4 3 6 1 73 340.794 2 ↓

Analogs

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Popular Name: (2S)-7-chloro-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (2S)-7-chloro-2-[1-methyl-3-(4-p…

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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) 1.79 4.75 -11.23 2 6 0 72 339.786 2 ↓
Lo Low (pH 4.5-6) 1.79 5.21 -48.39 3 6 1 73 340.794 2 ↓

Analogs

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Popular Name: (2R)-6-chloro-3-methyl-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-1,2-dihydroquinazolin-4-one (2R)-6-chloro-3-methyl-2-[1-meth…

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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) 1.56 7.29 -14.35 1 6 0 63 353.813 2 ↓
Lo Low (pH 4.5-6) 1.56 7.74 -55.62 2 6 1 64 354.821 2 ↓

Analogs

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Popular Name: (2S)-7-chloro-3-methyl-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-1,2-dihydroquinazolin-4-one (2S)-7-chloro-3-methyl-2-[1-meth…

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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) 1.56 6.88 -10.93 1 6 0 63 353.813 2 ↓
Lo Low (pH 4.5-6) 1.56 7.34 -48.46 2 6 1 64 354.821 2 ↓

Analogs

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Popular Name: (2R)-7-chloro-2-[1-methyl-3-(4-pyridyl)pyrazol-4-yl]-3-propyl-1,2-dihydroquinazolin-4-one (2R)-7-chloro-2-[1-methyl-3-(4-p…

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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) 2.44 9.05 -12.84 1 6 0 63 381.867 4 ↓
Lo Low (pH 4.5-6) 2.44 9.5 -50.44 2 6 1 64 382.875 4 ↓

Parameters Provided:

ring.id = 273156
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 = 273156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=273156&filter.purchasability=annotated

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