UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22895761
22895761
22472796
22472796
22472817
22472817

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(2-pyridy…

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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) 1.81 5.95 -9.78 1 5 0 56 267.336 3 ↓
Lo Low (pH 4.5-6) 1.81 6.13 -42.48 2 5 1 57 268.344 3 ↓

Analogs

22895761
22895761
22472796
22472796
22472817
22472817

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(2-pyridy…

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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) 1.81 5.95 -9.77 1 5 0 56 267.336 3 ↓
Lo Low (pH 4.5-6) 1.81 6.13 -42.47 2 5 1 57 268.344 3 ↓

Analogs

48253885
48253885
22895761
22895761
22472796
22472796
22472817
22472817
12396137
12396137

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-(2-pyridylmethyl)pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-(2-pyridylmethyl)…

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) 1.25 4.99 -10.34 1 5 0 56 253.309 3 ↓
Lo Low (pH 4.5-6) 1.25 5.39 -42.72 2 5 1 57 254.317 3 ↓

Parameters Provided:

ring.id = 140090
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 = 140090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=140090&filter.purchasability=annotated

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