UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442655
12442655
12442657
12442657

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Popular Name: (2Z)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-8-[[(2S)-tetrahydrofuran-2-yl]methyl]-7,9-dihydrofuro (2Z)-4-methyl-2-[(E)-3-phenylpro…

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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) 4.36 8.96 -11.22 0 5 0 52 403.478 4 ↓
Lo Low (pH 4.5-6) 4.36 11.8 -45.05 1 5 1 53 404.486 4 ↓

Analogs

12442655
12442655
12442657
12442657

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-8-[[(2R)-tetrahydrofuran-2-yl]methyl]-7,9-dihydrofuro (2Z)-4-methyl-2-[(E)-3-phenylpro…

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) 4.36 8.87 -10.98 0 5 0 52 403.478 4 ↓
Lo Low (pH 4.5-6) 4.36 11.79 -44.86 1 5 1 53 404.486 4 ↓

Analogs

8992364
8992364
8992365
8992365

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Popular Name: (2E)-2-[(E)-3-phenylprop-2-enylidene]-8-[[(2S)-tetrahydrofuran-2-yl]methyl]-7,9-dihydrofuro[2,3-f][1 (2E)-2-[(E)-3-phenylprop-2-enyli…

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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) 3.98 8.26 -11.82 0 5 0 52 389.451 4 ↓
Lo Low (pH 4.5-6) 3.98 11.1 -45.7 1 5 1 53 390.459 4 ↓

Analogs

8992364
8992364
8992365
8992365

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(E)-3-phenylprop-2-enylidene]-8-[[(2R)-tetrahydrofuran-2-yl]methyl]-7,9-dihydrofuro[2,3-f][1 (2E)-2-[(E)-3-phenylprop-2-enyli…

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) 3.98 8.19 -11.76 0 5 0 52 389.451 4 ↓
Lo Low (pH 4.5-6) 3.98 11.1 -45.45 1 5 1 53 390.459 4 ↓

Parameters Provided:

ring.id = 561378
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 = 561378 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561378&filter.purchasability=annotated

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