UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

52273065
52273065
52273067
52273067
52273069
52273069
52273071
52273071
52275489
52275489

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Popular Name: N-[(1S)-1-(1-methylcyclopropyl)ethyl]-1,1-dioxo-thian-4-amine N-[(1S)-1-(1-methylcyclopropyl)e…

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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) 1.04 3.29 -53.13 2 3 1 51 232.369 3 ↓

Analogs

52273065
52273065
52273067
52273067
52273069
52273069
52273071
52273071
52275489
52275489

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Popular Name: N-[(1R)-1-(1-methylcyclopropyl)ethyl]-1,1-dioxo-thian-4-amine N-[(1R)-1-(1-methylcyclopropyl)e…

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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) 1.04 3.4 -53.11 2 3 1 51 232.369 3 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-1,1-dioxo-thian-4-amine 4-(aminomethyl)-N-(cyclopropylme…

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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) 0.25 0.71 -59.03 3 4 1 65 261.411 5 ↓
Hi High (pH 8-9.5) 0.25 0.31 -10.33 2 4 0 63 260.403 5 ↓
Mid Mid (pH 6-8) 0.25 1.92 -146.8 4 4 2 66 262.419 5 ↓

Parameters Provided:

ring.id = 89276
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 = 89276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89276&filter.purchasability=annotated

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