UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[4-(cyclopropylmethyl)piperazi…

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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) 2.04 7.06 -65.88 1 4 0 33 256.4 3 ↓
Mid Mid (pH 6-8) 2.04 4.84 -40.88 0 4 -1 32 255.392 3 ↓

Analogs

41098
41098

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Popular Name: 2-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[4-(cyclopropylmethyl)pipe…

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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 8.4 -74.83 1 6 0 74 314.436 6 ↓
Mid Mid (pH 6-8) 1.49 6.18 -44.36 0 6 -1 72 313.428 6 ↓

Parameters Provided:

ring.id = 5437
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 = 5437 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5437&filter.purchasability=annotated

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