UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 2.68 12.27 -42.65 1 5 1 51 345.463 8 ↓
Hi High (pH 8-9.5) 2.68 10.29 -13 0 5 0 50 344.455 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 2.68 12.3 -41.49 1 5 1 51 345.463 8 ↓
Hi High (pH 8-9.5) 2.68 10.29 -12.47 0 5 0 50 344.455 8 ↓

Analogs

48575533
48575533
48623724
48623724

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Popular Name: 2-(cyclopropylmethylamino)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-(cyclopropylmethylamino)-1-(7-…

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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) 0.86 4.76 -46.78 3 4 1 57 261.345 4 ↓
Hi High (pH 8-9.5) 0.86 3.39 -9.16 2 4 0 53 260.337 4 ↓

Parameters Provided:

ring.id = 32063
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 = 32063 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32063&filter.purchasability=annotated

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