UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-(1H-benzimidazol-5-yl)-N4-[(3S,5R)-5-cyclopropylpyrazolidin-3-yl]pyrimidine-2,4-diamine N2-(1H-benzimidazol-5-yl)-N4-[(3…

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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) 2.28 7.05 -12.31 5 8 0 103 336.403 5 ↓
Mid Mid (pH 6-8) 2.28 7.58 -40.28 6 8 1 104 337.411 5 ↓
Lo Low (pH 4.5-6) 2.28 8.37 -168.44 8 8 3 110 339.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-(1H-benzimidazol-5-yl)-N4-[(3R,5R)-5-cyclopropylpyrazolidin-3-yl]pyrimidine-2,4-diamine N2-(1H-benzimidazol-5-yl)-N4-[(3…

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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) 2.28 6.82 -10.48 5 8 0 103 336.403 5 ↓
Mid Mid (pH 6-8) 2.28 7.38 -39.32 6 8 1 104 337.411 5 ↓
Lo Low (pH 4.5-6) 2.28 8.37 -166.64 8 8 3 110 339.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-(1H-benzimidazol-5-yl)-N4-[(3S,5S)-5-cyclopropylpyrazolidin-3-yl]pyrimidine-2,4-diamine N2-(1H-benzimidazol-5-yl)-N4-[(3…

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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) 2.28 6.72 -12.05 5 8 0 103 336.403 5 ↓
Mid Mid (pH 6-8) 2.28 7.25 -40.54 6 8 1 104 337.411 5 ↓
Lo Low (pH 4.5-6) 2.28 8.35 -167.98 8 8 3 110 339.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-(1H-benzimidazol-5-yl)-N4-[(3R,5S)-5-cyclopropylpyrazolidin-3-yl]pyrimidine-2,4-diamine N2-(1H-benzimidazol-5-yl)-N4-[(3…

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) 2.28 6.68 -12.03 5 8 0 103 336.403 5 ↓
Mid Mid (pH 6-8) 2.28 7.22 -41.34 6 8 1 104 337.411 5 ↓
Lo Low (pH 4.5-6) 2.28 8.31 -166.51 8 8 3 110 339.427 5 ↓

Parameters Provided:

ring.id = 149822
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 = 149822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149822&filter.purchasability=annotated

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