UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6bS)-8-acetyl-2-benzyl-6,9-dihydroxy-3,3,6b-trimethyl-benzofuro[2,3-f][1,3]benzoxazine-1,7-dione (6bS)-8-acetyl-2-benzyl-6,9-dihy…

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) 2.82 9.47 -53.15 1 8 -1 116 460.462 3 ↓
Hi High (pH 8-9.5) 2.82 10.36 -112.55 0 8 -2 119 459.454 3 ↓
Lo Low (pH 4.5-6) 2.24 8.46 -18.11 1 8 0 110 461.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,9bR)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bR)-6-acetyl-2-(1-aminoethy…

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) 2.11 2 -36.31 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.79 -103.97 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.67 -86.64 2 7 -2 134 341.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,9bS)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bS)-6-acetyl-2-(1-aminoethy…

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) 2.11 1.76 -41.92 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.3 -102.74 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.08 -89.25 2 7 -2 134 341.319 2 ↓

Parameters Provided:

ring.id = 543729
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 = 543729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543729&filter.purchasability=annotated

Embed Link to Results