UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-hydroxy-pyran-4-one 2-[(6-amino-3,4-dihydro-2H-quino…

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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) 0.84 4.76 -56.32 2 5 -1 83 271.296 2 ↓
Mid Mid (pH 6-8) 0.84 3.9 -16.35 3 5 0 80 272.304 2 ↓
Lo Low (pH 4.5-6) 0.84 5.18 -62.34 3 5 0 84 272.304 2 ↓

Analogs

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Popular Name: 2-[[(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]methyl]-5-hydroxy-pyran-4-one 2-[[(3S)-3-amino-3,4-dihydro-2H-…

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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) 0.13 3.24 -64.13 4 5 1 81 273.312 2 ↓
Hi High (pH 8-9.5) 0.13 3.79 -55.63 2 5 -1 83 271.296 2 ↓
Hi High (pH 8-9.5) 0.13 4.11 -92.21 3 5 0 84 272.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]methyl]-5-hydroxy-pyran-4-one 2-[[(3R)-3-amino-3,4-dihydro-2H-…

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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) 0.13 3.28 -61.31 4 5 1 81 273.312 2 ↓
Hi High (pH 8-9.5) 0.13 3.83 -56.11 2 5 -1 83 271.296 2 ↓
Hi High (pH 8-9.5) 0.13 4.14 -83.32 3 5 0 84 272.304 2 ↓

Parameters Provided:

ring.id = 527605
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 = 527605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=527605&filter.purchasability=annotated

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