UCSF
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Analogs

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Popular Name: 1-[(5R)-7,7-dimethyl-5-[(1-methylpyrazol-4-yl)methylamino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin- 1-[(5R)-7,7-dimethyl-5-[(1-methy…

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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) 0.30 6.78 -11.12 2 7 0 79 370.501 4 ↓
Lo Low (pH 4.5-6) 0.30 8.03 -106.07 4 7 2 85 372.517 4 ↓

Analogs

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Popular Name: 1-[(5S)-7,7-dimethyl-5-[(1-methylpyrazol-4-yl)methylamino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin- 1-[(5S)-7,7-dimethyl-5-[(1-methy…

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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) 0.30 6.53 -11.3 2 7 0 79 370.501 4 ↓
Lo Low (pH 4.5-6) 0.30 8.04 -105.82 4 7 2 85 372.517 4 ↓

Analogs

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Popular Name: 1-[(5R)-5-[(1-ethyl-3-methyl-pyrazol-4-yl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]p 1-[(5R)-5-[(1-ethyl-3-methyl-pyr…

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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) 0.90 7.98 -11.8 2 7 0 79 398.555 5 ↓
Lo Low (pH 4.5-6) 0.90 9.51 -106.77 4 7 2 85 400.571 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S)-5-[(1-ethyl-3-methyl-pyrazol-4-yl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]p 1-[(5S)-5-[(1-ethyl-3-methyl-pyr…

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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) 0.90 8.24 -11.44 2 7 0 79 398.555 5 ↓
Lo Low (pH 4.5-6) 0.90 9.51 -107.26 4 7 2 85 400.571 5 ↓

Parameters Provided:

ring.id = 72423
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 = 72423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=72423&filter.purchasability=annotated

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