UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3E)-3-[(8R,8aS)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8R,8aS)-8-isopentyl-…

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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) 1.70 3.86 -54.27 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.21 -222.63 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.52 -111.64 1 10 -2 150 508.622 6 ↓

Analogs

53122844
53122844

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Popular Name: N-[(3E)-3-[(8S,8aS)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8S,8aS)-8-isopentyl-…

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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) 1.70 3.87 -53.29 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.22 -221.94 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.6 -111.11 1 10 -2 150 508.622 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3E)-3-[(8R,8aR)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8R,8aR)-8-isopentyl-…

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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) 1.70 3.86 -53.98 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.22 -221.84 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 1.70 3.45 -116.43 0 10 -2 146 508.622 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3E)-3-[(8S,8aR)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8S,8aR)-8-isopentyl-…

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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) 1.70 3.65 -53.89 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.2 -222.42 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.51 -111.44 1 10 -2 150 508.622 6 ↓

Parameters Provided:

ring.id = 194500
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 = 194500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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