UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-pyrrolidin-1-yl-1H-quinolin-4-one 6-pyrrolidin-1-yl-1H-quinolin-4-one

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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) 1.14 6.04 -17.86 1 3 0 36 214.268 1 ↓

Analogs

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Popular Name: 4-oxo-6-pyrrolidin-1-yl-1H-quinoline-3-carboxylic 4-oxo-6-pyrrolidin-1-yl-1H-quino…

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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) 0.69 7.51 -72.47 1 5 -1 76 257.269 2 ↓
Mid Mid (pH 6-8) 1.99 5.66 -40.11 2 5 0 78 258.277 2 ↓

Analogs

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Popular Name: 2-isopropyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 2-isopropyl-6-pyrrolidin-1-yl-1H…

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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) 2.63 8.02 -15.18 1 3 0 36 256.349 2 ↓

Analogs

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Popular Name: 2-tert-butyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 2-tert-butyl-6-pyrrolidin-1-yl-1…

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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) 3.30 8.43 -15.02 1 3 0 36 270.376 2 ↓

Analogs

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Popular Name: 2-ethyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 2-ethyl-6-pyrrolidin-1-yl-1H-qui…

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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) 2.15 7.35 -15.97 1 3 0 36 242.322 2 ↓

Analogs

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Popular Name: 2-(methoxymethyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one 2-(methoxymethyl)-6-pyrrolidin-1…

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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) 1.55 5.88 -18.78 1 4 0 45 258.321 3 ↓

Analogs

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Popular Name: 2-(difluoromethyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one 2-(difluoromethyl)-6-pyrrolidin-…

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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) 2.13 6.82 -16.33 1 3 0 36 264.275 2 ↓
Hi High (pH 8-9.5) 3.43 5.5 -48.78 0 3 -1 39 263.267 2 ↓

Analogs

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Popular Name: 3-isopropyl-2-methyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 3-isopropyl-2-methyl-6-pyrrolidi…

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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) 2.54 8.56 -15.37 1 3 0 36 270.376 2 ↓

Analogs

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Popular Name: 2,3-dimethyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 2,3-dimethyl-6-pyrrolidin-1-yl-1…

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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) 1.95 7.21 -16.67 1 3 0 36 242.322 1 ↓

Analogs

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Popular Name: 3-ethyl-2-methyl-6-pyrrolidin-1-yl-1H-quinolin-4-one 3-ethyl-2-methyl-6-pyrrolidin-1-…

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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) 2.42 7.91 -16.88 1 3 0 36 256.349 2 ↓

Parameters Provided:

ring.id = 330129
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 = 330129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=330129&filter.purchasability=annotated

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