UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43428040
43428040
43428041
43428041
35766496
35766496
35766498
35766498

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Popular Name: N-[[(2S)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S)-3,4-dihydro-2H-1,4-benz…

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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) 3.08 7.44 -35.33 2 3 1 26 247.362 3 ↓
Hi High (pH 8-9.5) 3.08 5.19 -4.45 1 3 0 24 246.354 3 ↓

Analogs

20071595
20071595
20073696
20073696

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R)-3,4-dihydro-2H-1,4-benz…

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Activity (Go SEA)

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) 3.08 7.43 -35.33 2 3 1 26 247.362 3 ↓
Hi High (pH 8-9.5) 3.08 4.74 -5.03 1 3 0 24 246.354 3 ↓

Parameters Provided:

ring.id = 144715
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 = 144715 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144715&filter.purchasability=annotated

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