UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[2-[benzyl(methyl)amino]-3-pyridyl]methylamino]pyridine-4-carboxamide 2-[[2-[benzyl(methyl)amino]-3-py…

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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) 1.62 7.32 -36.49 4 6 1 85 348.43 7 ↓
Mid Mid (pH 6-8) 1.62 6.81 -12.22 3 6 0 84 347.422 7 ↓
Lo Low (pH 4.5-6) 1.62 7.8 -92.07 5 6 2 87 349.438 7 ↓

Analogs

43395518
43395518
43395554
43395554
43395570
43395570
43395651
43395651
43395672
43395672

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Popular Name: 6-[[2-[benzyl(methyl)amino]-3-pyridyl]methylamino]pyridine-2-carbonitrile 6-[[2-[benzyl(methyl)amino]-3-py…

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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) 2.67 10.85 -38.82 2 5 1 66 330.415 6 ↓
Mid Mid (pH 6-8) 2.67 10.34 -11.21 1 5 0 65 329.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[2-[benzyl(methyl)amino]-3-pyridyl]methylamino]pyridine-3-carbonitrile 6-[[2-[benzyl(methyl)amino]-3-py…

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) 2.61 10.95 -39.34 2 5 1 66 330.415 6 ↓

Parameters Provided:

ring.id = 534314
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 = 534314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=534314&filter.purchasability=annotated

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