UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-2…

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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) -0.23 3.92 -64.35 4 8 1 115 260.281 3 ↓
Mid Mid (pH 6-8) -0.23 3.37 -79.13 3 8 0 113 259.273 3 ↓
Mid Mid (pH 6-8) -0.23 3.94 -60.1 4 8 1 115 260.281 3 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-methyl-…

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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) 0.04 4.69 -61.51 4 8 1 115 274.308 4 ↓
Mid Mid (pH 6-8) 0.04 4.15 -78.57 3 8 0 113 273.3 4 ↓
Mid Mid (pH 6-8) 0.04 4.72 -58.34 4 8 1 115 274.308 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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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) 0.52 5.33 -63.52 4 8 1 115 288.335 4 ↓
Mid Mid (pH 6-8) 0.52 4.78 -80.04 3 8 0 113 287.327 4 ↓
Mid Mid (pH 6-8) 0.52 5.36 -60.01 4 8 1 115 288.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-2-…

Find On: PubMed — Wikipedia — Google

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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) 0.27 4.75 -64.29 4 8 1 115 274.308 4 ↓
Mid Mid (pH 6-8) 0.27 4.2 -80.3 3 8 0 113 273.3 4 ↓
Mid Mid (pH 6-8) 0.27 4.78 -60.5 4 8 1 115 274.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-propyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-propyl-2…

Find On: PubMed — Wikipedia — Google

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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) 0.83 5.52 -64.23 4 8 1 115 288.335 5 ↓
Mid Mid (pH 6-8) 0.83 4.97 -80.39 3 8 0 113 287.327 5 ↓
Mid Mid (pH 6-8) 0.83 5.55 -60.36 4 8 1 115 288.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-(7H-purin-6-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-ethyl-2…

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) 0.54 5.53 -61.22 4 8 1 115 288.335 5 ↓
Mid Mid (pH 6-8) 0.54 4.98 -79.39 3 8 0 113 287.327 5 ↓
Mid Mid (pH 6-8) 0.54 5.56 -58.4 4 8 1 115 288.335 5 ↓

Parameters Provided:

ring.id = 362341
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 = 362341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=362341&filter.purchasability=annotated

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