UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-chloro-2-(1-ethylpyrazol-4-yl)-N-methyl-N-propyl-quinoline-4-carboxamide 6-chloro-2-(1-ethylpyrazol-4-yl)…

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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) 3.32 9.26 -12.57 0 5 0 51 356.857 5 ↓

Analogs

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Popular Name: 6-chloro-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N,N-dimethyl-quinoline-4-carboxamide 6-chloro-2-[1-(2-hydroxyethyl)py…

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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) 1.43 4.14 -14.4 1 6 0 71 344.802 4 ↓

Analogs

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Popular Name: 2-(1-ethyl-3-methyl-pyrazol-4-yl)-N-isopropyl-cinchoninamide 2-(1-ethyl-3-methyl-pyrazol-4-yl…

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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) 2.90 0.19 -15.78 1 5 0 59 322.412 4 ↓

Analogs

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Popular Name: 3-[[2-(1-ethyl-3-methyl-pyrazol-4-yl)quinoline-4-carbonyl]amino]propyl-dimethyl-ammonium 3-[[2-(1-ethyl-3-methyl-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) 2.53 9.33 -56.8 2 6 1 64 366.489 7 ↓

Analogs

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Popular Name: 6,7-dimethoxy-2-(1-methylpyrazol-4-yl)quinoline-4-carboxylic 6,7-dimethoxy-2-(1-methylpyrazol…

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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) 1.64 5.94 -51.3 0 7 -1 89 312.305 4 ↓

Parameters Provided:

ring.id = 67863
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 = 67863 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67863&filter.purchasability=annotated

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