UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-imidazolidin-2-one 1-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 0.90 4.78 -12.76 0 5 0 41 242.71 2 ↓

Analogs

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Popular Name: 1-[(5-amino-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-imidazolidin-2-one 1-[(5-amino-1,3-dimethyl-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) -0.30 3.56 -31.75 3 6 1 69 224.288 2 ↓
Mid Mid (pH 6-8) -0.30 3.43 -11.97 2 6 0 67 223.28 2 ↓

Analogs

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Popular Name: 1-[[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]methyl]-3-methyl-imidazolidin-2-one 1-[[1,3-dimethyl-5-(methylamino)…

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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) 0.08 4.18 -31.62 2 6 1 55 238.315 3 ↓
Hi High (pH 8-9.5) 0.08 4.05 -12.33 1 6 0 53 237.307 3 ↓

Analogs

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Popular Name: 1-[[5-(ethylamino)-1,3-dimethyl-pyrazol-4-yl]methyl]-3-methyl-imidazolidin-2-one 1-[[5-(ethylamino)-1,3-dimethyl-…

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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) 0.45 4.7 -14.59 1 6 0 53 251.334 4 ↓
Mid Mid (pH 6-8) 0.45 4.83 -30.11 2 6 1 55 252.342 4 ↓

Analogs

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Popular Name: 1-[[1,3-dimethyl-5-(propylamino)pyrazol-4-yl]methyl]-3-methyl-imidazolidin-2-one 1-[[1,3-dimethyl-5-(propylamino)…

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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) 0.96 5.46 -14.19 1 6 0 53 265.361 5 ↓
Mid Mid (pH 6-8) 0.96 5.59 -30.24 2 6 1 55 266.369 5 ↓

Analogs

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Popular Name: 1-[(5-hydrazino-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-imidazolidin-2-one 1-[(5-hydrazino-1,3-dimethyl-pyr…

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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) -0.54 3.31 -31.61 4 7 1 81 239.303 3 ↓
Mid Mid (pH 6-8) -0.36 3.19 -11.64 3 7 0 83 238.295 2 ↓

Parameters Provided:

ring.id = 30947
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 = 30947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30947&filter.purchasability=annotated

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