UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2-propoxy-3-pyridyl)methyl]isoquinoline-1-carboxamide N-[(2-propoxy-3-pyridyl)methyl]i…

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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) 2.87 5.64 -11.11 1 5 0 64 321.38 6 ↓

Analogs

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Popular Name: N-[(2-butoxy-3-pyridyl)methyl]isoquinoline-1-carboxamide N-[(2-butoxy-3-pyridyl)methyl]is…

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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) 3.43 6.42 -11.01 1 5 0 64 335.407 7 ↓

Analogs

6670741
6670741
6670743
6670743
6676890
6676890

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Popular Name: N-propyl-N-(3-pyridylmethyl)isoquinoline-1-carboxamide N-propyl-N-(3-pyridylmethyl)isoq…

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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) 2.77 8.98 -14.44 0 4 0 46 305.381 5 ↓
Lo Low (pH 4.5-6) 2.77 9.45 -34.98 1 4 1 47 306.389 5 ↓

Parameters Provided:

ring.id = 199054
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 = 199054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=199054&filter.purchasability=annotated

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