UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S)-2-cyclopropyl-1-methyl-ethyl]-sulfanyl-BLAHone [(1S)-2-cyclopropyl-1-methyl-eth…

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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) 2.96 10.21 -9.03 1 3 0 38 306.456 3 ↓
Hi High (pH 8-9.5) 3.42 9.12 -38.14 0 3 -1 41 305.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-cyclopropyl-1-methyl-ethyl]-sulfanyl-BLAHone [(1R)-2-cyclopropyl-1-methyl-eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.96 10.18 -9.35 1 3 0 38 306.456 3 ↓
Hi High (pH 8-9.5) 3.42 9.08 -39.1 0 3 -1 41 305.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(cyclopropylmethyl)propyl]-sulfanyl-BLAHone [(1S)-1-(cyclopropylmethyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 11.26 -8.73 1 3 0 38 320.483 4 ↓
Hi High (pH 8-9.5) 3.92 10.14 -38.21 0 3 -1 41 319.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(cyclopropylmethyl)propyl]-sulfanyl-BLAHone [(1R)-1-(cyclopropylmethyl)propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 11.22 -9.1 1 3 0 38 320.483 4 ↓
Hi High (pH 8-9.5) 3.92 10.1 -39.13 0 3 -1 41 319.475 4 ↓

Parameters Provided:

ring.id = 522462
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 = 522462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=522462&filter.purchasability=annotated

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