UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-8-cyclopentyl-4-methyl-2-(2-thienylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclopentyl-4-methyl-2-(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) 4.52 8.07 -7.19 0 4 0 43 367.47 2 ↓
Mid Mid (pH 6-8) 4.52 11.06 -43.11 1 4 1 44 368.478 2 ↓

Analogs

13718957
13718957
13718962
13718962

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Popular Name: (2Z)-8-cyclopentyl-4-methyl-2-[(3-methyl-2-thienyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclopentyl-4-methyl-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) 4.90 8.92 -7.46 0 4 0 43 381.497 2 ↓
Mid Mid (pH 6-8) 4.90 11.69 -43.03 1 4 1 44 382.505 2 ↓

Analogs

13718562
13718562
13718559
13718559

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Popular Name: (2Z)-8-cyclopentyl-2-(2-thienylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclopentyl-2-(2-thienylm…

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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) 4.15 7.67 -7.37 0 4 0 43 353.443 2 ↓
Mid Mid (pH 6-8) 4.15 10.43 -43.47 1 4 1 44 354.451 2 ↓

Analogs

13718962
13718962
13718957
13718957

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclopentyl-2-[(3-methyl-2-thienyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclopentyl-2-[(3-methyl-…

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) 4.52 8.02 -7.25 0 4 0 43 367.47 2 ↓
Mid Mid (pH 6-8) 4.52 11.01 -43.29 1 4 1 44 368.478 2 ↓

Parameters Provided:

ring.id = 559968
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 = 559968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=559968&filter.purchasability=annotated

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