UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8250722
8250722
8250723
8250723
8250724
8250724

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Popular Name: 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone 2-[(5-butylamino-1,3,4-thiadiazo…

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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) 2.59 5.97 -9.75 1 6 0 67 344.506 7 ↓

Analogs

8250722
8250722
8250723
8250723
8250724
8250724

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone 2-[(5-butylamino-1,3,4-thiadiazo…

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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) 2.59 5.97 -9.97 1 6 0 67 344.506 7 ↓

Analogs

8250722
8250722
8250723
8250723
8250724
8250724

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone 2-[(5-butylamino-1,3,4-thiadiazo…

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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) 2.59 5.81 -9.95 1 6 0 67 344.506 7 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-3-[5-(2-morpholino-2-oxo-ethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea 1-(2-methoxyethyl)-3-[5-(2-morph…

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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) 0.06 0.67 -18.11 2 9 0 106 361.449 7 ↓

Analogs

6073468
6073468

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Popular Name: 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholino-ethanone 2-[(5-ethylsulfanyl-1,3,4-thiadi…

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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) 1.55 3.73 -9.49 0 5 0 55 305.45 5 ↓

Parameters Provided:

ring.id = 203127
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 = 203127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=203127&filter.purchasability=annotated

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