UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2396508
2396508
2399307
2399307

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Popular Name: trimethyl-propylsulfanyl-BLAH trimethyl-propylsulfanyl-BLAH

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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) 4.58 8.36 -7.48 0 4 0 48 359.52 3 ↓
Lo Low (pH 4.5-6) 4.58 8.6 -29.54 1 4 1 49 360.528 3 ↓

Analogs

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Popular Name: hexylsulfanyl-trimethyl-BLAH hexylsulfanyl-trimethyl-BLAH

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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) 6.15 10.7 -7.34 0 4 0 48 401.601 6 ↓
Lo Low (pH 4.5-6) 6.15 10.95 -29.54 1 4 1 49 402.609 6 ↓

Analogs

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Popular Name: BRD-K42287618-001-01-0 BRD-K42287618-001-01-0

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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) 3.85 -2.14 -9.93 0 6 0 74 389.502 5 ↓
Lo Low (pH 4.5-6) 3.85 -2.1 -32.67 1 6 1 75 390.51 5 ↓

Parameters Provided:

ring.id = 133340
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 = 133340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=133340&filter.purchasability=annotated

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