UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-[(3-chloro-4-fluoro-phenyl)amino]-5,6,7,8-tetrahydroacridine-3-carboxylic 9-[(3-chloro-4-fluoro-phenyl)ami…

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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) 6.22 10.63 -56.92 2 4 0 66 370.811 3 ↓

Analogs

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Popular Name: 2-diethylaminoethyl 2-diethylaminoethyl

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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) 7.17 15.23 -73.89 3 5 2 57 454.014 9 ↓
Hi High (pH 8-9.5) 7.17 13.17 -39.17 2 5 1 56 453.006 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-diethylaminoethyl 2-diethylaminoethyl

Find On: PubMed — Wikipedia — Google

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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) 7.17 15.28 -74.28 3 5 2 57 454.014 9 ↓
Hi High (pH 8-9.5) 7.17 13.24 -37.4 2 5 1 56 453.006 9 ↓

Parameters Provided:

ring.id = 68943
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 = 68943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68943&filter.purchasability=annotated

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