UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-aminoethyl)-3-(3-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide sulphate 4-(2-aminoethyl)-3-(3-chlorophen…

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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) 0.89 -6.52 -58.51 6 5 1 91 297.791 4 ↓

Analogs

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Popular Name: 4-(2-aminoethyl)-5-oxo-3-phenyl-2,5-dihydro-1H-pyrazole-1-carbothioamide 4-(2-aminoethyl)-5-oxo-3-phenyl-…

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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) 0.24 -6.38 -57.77 6 5 1 91 263.346 4 ↓

Analogs

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Popular Name: 2-[5-(3-methoxyphenyl)-3-oxo-1H-pyrazol-2-yl]acetic 2-[5-(3-methoxyphenyl)-3-oxo-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) 0.78 4.74 -56.74 1 6 -1 87 247.23 4 ↓

Analogs

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Popular Name: [3-(3-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]acetic acid [3-(3-methylphenyl)-5-oxo-2,5-di…

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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) 1.18 6.11 -55.41 1 5 -1 78 231.231 3 ↓

Parameters Provided:

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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 = 102562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102562&filter.purchasability=annotated

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