UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[5-(3-bromoanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-isopropyl-amino]propanenitrile 3-[[5-(3-bromoanilino)-2-thioxo-…

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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) 3.44 8.49 -12.18 1 5 0 57 412.382 7 ↓
Lo Low (pH 4.5-6) 3.44 10.48 -49.01 2 5 1 58 413.39 7 ↓

Analogs

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Popular Name: 3-[[bis(2,2,2-trifluoroethyl)amino]methyl]-5-(3,4-dimethylanilino)-1,3,4-thiadiazole-2-thione 3-[[bis(2,2,2-trifluoroethyl)ami…

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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) 5.20 8.52 -8.61 1 4 0 33 430.443 8 ↓

Analogs

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Popular Name: 2-[[5-[(2-fluorophenyl)amino]-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-methyl-amino]-N-isopropyl-acetam 2-[[5-[(2-fluorophenyl)amino]-2-…

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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) 2.92 5.61 -14.89 2 6 0 62 369.491 7 ↓

Analogs

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Popular Name: N-tert-butyl-2-[[5-(2-methoxyanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-methyl-amino]acetamide N-tert-butyl-2-[[5-(2-methoxyani…

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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 5.41 -14.56 2 7 0 71 395.554 8 ↓

Analogs

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Popular Name: 2-[[5-(3,4-dimethylanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-methyl-amino]-N-isopropyl-acetamid 2-[[5-(3,4-dimethylanilino)-2-th…

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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) 3.63 6.94 -14.72 2 6 0 62 379.555 7 ↓
Mid Mid (pH 6-8) 3.63 9.31 -40.04 3 6 1 63 380.563 7 ↓

Analogs

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Popular Name: N-isopropyl-2-[[5-(2-methoxyanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-methyl-amino]acetamide N-isopropyl-2-[[5-(2-methoxyanil…

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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) 2.81 4.92 -15.4 2 7 0 71 381.527 8 ↓
Mid Mid (pH 6-8) 2.81 7.31 -39.45 3 7 1 73 382.535 8 ↓

Analogs

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Popular Name: N-isopropyl-2-[methyl-[[5-(3-methylanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]amino]acetamide N-isopropyl-2-[methyl-[[5-(3-met…

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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) 3.23 6.38 -14.62 2 6 0 62 365.528 7 ↓
Mid Mid (pH 6-8) 3.23 8.76 -40.09 3 6 1 63 366.536 7 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[methyl-[[5-(3-methylanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]amino]acet N-(3-methoxypropyl)-2-[methyl-[[…

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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) 2.81 5.39 -15.26 2 7 0 71 395.554 10 ↓
Mid Mid (pH 6-8) 2.81 7.77 -42.01 3 7 1 73 396.562 10 ↓

Analogs

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Popular Name: N-[3-[[4-[[cyanomethyl(propyl)amino]methyl]-5-thioxo-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide N-[3-[[4-[[cyanomethyl(propyl)am…

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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) 2.38 6.14 -16.95 2 7 0 86 376.511 8 ↓

Analogs

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Popular Name: 2-[[5-(4-methoxyanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl-propyl-amino]acetonitrile 2-[[5-(4-methoxyanilino)-2-thiox…

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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) 3.24 6.56 -13.51 1 6 0 66 349.485 8 ↓

Parameters Provided:

ring.id = 178815
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 = 178815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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