UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-6-amino-4-(3-furyl)-3-propyl-4,7-dihydroisoxazolo[5,4-b]pyridine-5-carbonitrile (4R)-6-amino-4-(3-furyl)-3-propy…

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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) 0.72 4.3 -10.24 3 6 0 101 270.292 3 ↓
Hi High (pH 8-9.5) 1.83 3.74 -18.47 3 6 0 101 271.3 3 ↓
Hi High (pH 8-9.5) 1.70 2.82 -18.93 2 6 0 101 270.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-(3-furyl)-3-propyl-4,7-dihydroisoxazolo[5,4-b]pyridine-5-carbonitrile (4S)-6-amino-4-(3-furyl)-3-propy…

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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) 0.72 4.43 -10.32 3 6 0 101 270.292 3 ↓
Hi High (pH 8-9.5) 1.83 3.8 -16 3 6 0 101 271.3 3 ↓
Hi High (pH 8-9.5) 1.70 3.01 -17 2 6 0 101 270.292 3 ↓

Parameters Provided:

ring.id = 381584
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 = 381584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=381584&filter.purchasability=annotated

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