UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R,2S)-3-[[(6S)-2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-[(3,5-dif N-[(1R,2S)-3-[[(6S)-2-amino-6-(3…

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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) 4.19 10.68 -47.37 6 7 1 118 538.663 9 ↓
Hi High (pH 8-9.5) 4.19 9.61 -12.46 5 7 0 113 537.655 9 ↓
Lo Low (pH 4.5-6) 4.19 11.16 -114.55 7 7 2 119 539.671 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-3-[[(6S)-6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-[(3,5-di N-[(1R,2S)-3-[[(6S)-6-(3-tert-bu…

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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) 4.48 11.18 -51.05 4 6 1 92 537.675 9 ↓
Hi High (pH 8-9.5) 4.48 10.43 -13.33 3 6 0 87 536.667 9 ↓

Parameters Provided:

ring.id = 168997
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 = 168997 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168997&filter.purchasability=annotated

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