UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37787457
37787457
37787458
37787458

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-BLAHyl-pyrazol-4-amine 1,3,5-trimethyl-N-BLAHyl-pyrazol…

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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) 3.92 7.95 -5.49 1 3 0 30 259.397 2 ↓
Mid Mid (pH 6-8) 3.92 8.07 -27.03 2 3 1 31 260.405 2 ↓

Analogs

37787457
37787457
37787458
37787458

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-BLAHyl-pyrazol-4-amine 1,3,5-trimethyl-N-BLAHyl-pyrazol…

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) 3.92 7.25 -5.64 1 3 0 30 259.397 2 ↓
Mid Mid (pH 6-8) 3.92 7.37 -25.98 2 3 1 31 260.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-N-BLAHyl-pyrazol-4-amine 1-(2-methoxyethyl)-N-BLAHyl-pyra…

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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) 3.46 7.1 -4.54 1 4 0 39 275.396 5 ↓
Lo Low (pH 4.5-6) 3.46 7.18 -34.58 2 4 1 44 276.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-N-BLAHyl-pyrazol-4-amine 1-(2-methoxyethyl)-N-BLAHyl-pyra…

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) 3.46 6.41 -4.5 1 4 0 39 275.396 5 ↓
Lo Low (pH 4.5-6) 3.46 6.53 -42.12 2 4 1 44 276.404 5 ↓

Parameters Provided:

ring.id = 18837
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 = 18837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18837&filter.purchasability=annotated

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