UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-methyl-pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 0.61 3.97 -13.4 1 5 0 62 251.311 2 ↓
Lo Low (pH 4.5-6) 0.61 4.32 -33.63 2 5 1 64 252.319 2 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-ethyl-pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 0.98 4.96 -13.1 1 5 0 62 265.338 3 ↓
Lo Low (pH 4.5-6) 0.98 5.31 -33.21 2 5 1 64 266.346 3 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-propyl-pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 1.49 5.72 -12.97 1 5 0 62 279.365 4 ↓
Lo Low (pH 4.5-6) 1.49 6.07 -33.18 2 5 1 64 280.373 4 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-isopropyl-pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 1.28 5.52 -12.74 1 5 0 62 279.365 3 ↓
Lo Low (pH 4.5-6) 1.28 5.86 -32.72 2 5 1 64 280.373 3 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)pyrrolidine-2,5-dione (3R)-3-(5,6-dihydro-4H-cyclopent…

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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) 0.36 1.67 -13.8 2 5 0 71 237.284 2 ↓
Mid Mid (pH 6-8) 0.55 -0.88 -46.14 1 5 -1 77 236.276 2 ↓
Lo Low (pH 4.5-6) 0.36 2 -34.05 3 5 1 72 238.292 2 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-(1-ethylpropyl)pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 2.35 7.66 -12.13 1 5 0 62 307.419 5 ↓
Lo Low (pH 4.5-6) 2.35 8.02 -32.19 2 5 1 64 308.427 5 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-[(1R)-1-methylpropyl]pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 1.82 6.58 -12.44 1 5 0 62 293.392 4 ↓
Lo Low (pH 4.5-6) 1.82 6.93 -32.46 2 5 1 64 294.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-ylamino)-1-[(1S)-1-methylpropyl]pyrrolidine-2,5-dione (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 1.82 6.58 -12.4 1 5 0 62 293.392 4 ↓
Lo Low (pH 4.5-6) 1.82 6.93 -32.39 2 5 1 64 294.4 4 ↓

Parameters Provided:

ring.id = 582452
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 = 582452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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