UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786066
37786066
37786067
37786067

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Popular Name: 2-cyclopropyl-N-[(1S)-1-(2-pyridyl)ethyl]-1,3-benzoxazol-5-amine 2-cyclopropyl-N-[(1S)-1-(2-pyrid…

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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) 2.94 5.46 -11.07 1 4 0 51 279.343 4 ↓
Lo Low (pH 4.5-6) 2.94 5.64 -41.4 2 4 1 52 280.351 4 ↓

Analogs

37786066
37786066
37786067
37786067

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopropyl-N-[(1R)-1-(2-pyridyl)ethyl]-1,3-benzoxazol-5-amine 2-cyclopropyl-N-[(1R)-1-(2-pyrid…

Find On: PubMed — Wikipedia — Google

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) 2.94 5.46 -11.12 1 4 0 51 279.343 4 ↓
Lo Low (pH 4.5-6) 2.94 5.64 -41.38 2 4 1 52 280.351 4 ↓

Analogs

37786000
37786000

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopropyl-N-(2-pyridylmethyl)-1,3-benzoxazol-5-amine 2-cyclopropyl-N-(2-pyridylmethyl…

Find On: PubMed — Wikipedia — Google

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) 2.38 4.48 -10.68 1 4 0 51 265.316 4 ↓
Lo Low (pH 4.5-6) 2.38 4.88 -41.35 2 4 1 52 266.324 4 ↓

Parameters Provided:

ring.id = 126503
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 = 126503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126503&filter.purchasability=annotated

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