UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R,7S)-3-(acetoxymethyl)-7-[[(2R)-3-indan-5-yloxy-3-oxo-2-(3-thienyl)propanoyl]amino]-7-methoxy-8-o (6R,7S)-3-(acetoxymethyl)-7-[[(2…

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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) 1.47 12.98 -86.55 1 11 -1 151 585.636 11 ↓
Hi High (pH 8-9.5) 1.50 12.42 -142.27 1 11 -2 157 584.628 11 ↓

Analogs

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Popular Name: (6S,7S)-3-(acetoxymethyl)-7-[[(2R)-3-indan-5-yloxy-3-oxo-2-(3-thienyl)propanoyl]amino]-7-methoxy-8-o (6S,7S)-3-(acetoxymethyl)-7-[[(2…

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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) 1.47 12.8 -86.03 1 11 -1 151 585.636 11 ↓
Hi High (pH 8-9.5) 1.50 12.14 -142.78 1 11 -2 157 584.628 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-(acetoxymethyl)-7-[[(2R)-3-indan-5-yloxy-3-oxo-2-(3-thienyl)propanoyl]amino]-7-methoxy-8-o (6R,7R)-3-(acetoxymethyl)-7-[[(2…

Find On: PubMed — Wikipedia — Google

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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) 1.47 12.72 -83.66 1 11 -1 151 585.636 11 ↓
Hi High (pH 8-9.5) 1.50 12.08 -143.68 1 11 -2 157 584.628 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-(acetoxymethyl)-7-[[(2R)-3-indan-5-yloxy-3-oxo-2-(3-thienyl)propanoyl]amino]-7-methoxy-8-o (6S,7R)-3-(acetoxymethyl)-7-[[(2…

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) 1.47 12.9 -83.87 1 11 -1 151 585.636 11 ↓
Hi High (pH 8-9.5) 1.50 12.47 -142.65 1 11 -2 157 584.628 11 ↓

Parameters Provided:

ring.id = 197560
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 = 197560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197560&filter.purchasability=annotated

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