UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[cyclopropyl-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]amino]acetic 2-[cyclopropyl-[2-(3,4-dihydro-2…

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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) 0.60 9.6 -30.56 1 5 0 65 288.347 5 ↓
Hi High (pH 8-9.5) 0.60 7.8 -51.49 0 5 -1 64 287.339 5 ↓

Analogs

48708814
48708814
48718721
48718721
48718926
48718926
48719642
48719642
48721512
48721512

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Popular Name: 2-(cyclopropylamino)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(cyclopropylamino)-1-(8-methox…

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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) 2.03 7.93 -40.86 2 4 1 46 261.345 4 ↓
Hi High (pH 8-9.5) 2.03 6.64 -9.79 1 4 0 42 260.337 4 ↓

Parameters Provided:

ring.id = 571305
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 = 571305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571305&filter.purchasability=annotated

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