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Analogs

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Popular Name: N-[5-tert-butyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-(4-isopropylsulfanylp N-[5-tert-butyl-2-(4-oxo-5,6,7,8…

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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) 6.00 13.96 -47.23 1 7 -1 96 478.642 7 ↓
Mid Mid (pH 6-8) 5.54 15.35 -15.51 2 7 0 93 479.65 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-(4-isopropylsulfonylp N-[5-tert-butyl-2-(4-oxo-5,6,7,8…

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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) 4.44 10.55 -51.89 1 9 -1 130 510.64 7 ↓
Mid Mid (pH 6-8) 3.98 11.97 -21.23 2 9 0 127 511.648 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-(2-chloro-6-fluoro-ph N-[5-tert-butyl-2-(4-oxo-5,6,7,8…

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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) 5.57 11.98 -50.31 1 7 -1 96 456.929 5 ↓
Mid Mid (pH 6-8) 5.12 13.38 -15.82 2 7 0 93 457.937 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-2-(2-chlorophenyl)aceta N-[5-tert-butyl-2-(4-oxo-5,6,7,8…

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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) 5.46 11.97 -48.7 1 7 -1 96 438.939 5 ↓
Mid Mid (pH 6-8) 5.00 13.37 -15.23 2 7 0 93 439.947 5 ↓

Parameters Provided:

ring.id = 601692
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 = 601692 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=601692&filter.purchasability=annotated

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