UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2-chloroacetyl)amino]-N,3-diphenyl-2-thioxo-thiazole-5-carboxamide 4-[(2-chloroacetyl)amino]-N,3-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) 3.22 8.51 -43.03 1 5 -1 69 402.908 5 ↓

Analogs

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Popular Name: 4-(3-chloropropanoylamino)-N,3-diphenyl-2-thioxo-thiazole-5-carboxamide 4-(3-chloropropanoylamino)-N,3-d…

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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) 3.49 9.33 -42.56 1 5 -1 69 416.935 6 ↓

Analogs

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Popular Name: 4-(4-chlorobutanoylamino)-N,3-diphenyl-2-thioxo-thiazole-5-carboxamide 4-(4-chlorobutanoylamino)-N,3-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) 3.76 10.09 -45.19 1 5 -1 69 430.962 7 ↓

Analogs

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Popular Name: 4-amino-N-(4-fluorophenyl)-3-phenyl-2-thioxo-thiazole-5-carboxamide 4-amino-N-(4-fluorophenyl)-3-phe…

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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 8.49 -11.35 3 4 0 60 345.424 3 ↓

Analogs

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Popular Name: 4-amino-N-(3-chloro-4-methyl-phenyl)-3-phenyl-2-thioxo-thiazole-5-carboxamide 4-amino-N-(3-chloro-4-methyl-phe…

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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) 3.79 9.53 -11.89 3 4 0 60 375.906 3 ↓
Lo Low (pH 4.5-6) 3.79 9.42 -46.29 4 4 1 62 376.914 3 ↓

Analogs

7499929
7499929
7499930
7499930

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Popular Name: 4-amino-N-(4-ethylphenyl)-3-phenyl-2-thioxo-thiazole-5-carboxamide 4-amino-N-(4-ethylphenyl)-3-phen…

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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) 3.65 9.86 -10.7 3 4 0 60 355.488 4 ↓
Lo Low (pH 4.5-6) 3.65 9.75 -44.9 4 4 1 62 356.496 4 ↓

Analogs

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Popular Name: 4-amino-N-(4-methoxyphenyl)-3-phenyl-2-thioxo-thiazole-5-carboxamide 4-amino-N-(4-methoxyphenyl)-3-ph…

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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) 2.79 7.71 -12.25 3 5 0 69 357.46 4 ↓
Lo Low (pH 4.5-6) 2.79 7.6 -47.05 4 5 1 71 358.468 4 ↓

Parameters Provided:

ring.id = 120999
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 = 120999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120999&filter.purchasability=annotated

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