UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13726888
13726888
13733891
13733891

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Popular Name: 9-(2-furylmethyl)-3-phenyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(2-furylmethyl)-3-phenyl-2-(tr…

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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) 4.95 8.48 -9.34 0 5 0 56 427.378 4 ↓
Lo Low (pH 4.5-6) 4.95 11.31 -48.37 1 5 1 57 428.386 4 ↓

Analogs

13687973
13687973
13691810
13691810

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Popular Name: 3-(4-chlorophenyl)-9-(2-furylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4- 3-(4-chlorophenyl)-9-(2-furylmet…

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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) 5.62 8.98 -8.58 0 5 0 56 461.823 4 ↓
Lo Low (pH 4.5-6) 5.62 11.82 -48.87 1 5 1 57 462.831 4 ↓

Analogs

13733891
13733891
13726888
13726888

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Popular Name: 9-(2-furylmethyl)-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4 9-(2-furylmethyl)-3-(4-methoxyph…

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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) 5.00 7.78 -10.16 0 6 0 65 457.404 5 ↓
Lo Low (pH 4.5-6) 5.00 10.61 -49.71 1 6 1 66 458.412 5 ↓

Analogs

9576514
9576514
9486752
9486752
9476589
9476589
12390955
12390955
12408696
12408696

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-(2-furylmethyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(3,4-dimethoxyphenyl)-9-(2-fur…

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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) 3.68 7.43 -15.98 0 7 0 74 433.46 5 ↓
Lo Low (pH 4.5-6) 3.68 10.26 -57.48 1 7 1 75 434.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-(2-furylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxaz 3-(3,4-dimethoxyphenyl)-9-(2-fur…

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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) 4.59 7.69 -12.34 0 7 0 74 487.43 6 ↓
Lo Low (pH 4.5-6) 4.59 10.52 -52.74 1 7 1 75 488.438 6 ↓

Analogs

9476953
9476953
9420656
9420656
13655183
13655183

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Popular Name: 3-(4-bromophenyl)-9-(2-furylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-(2-furylmeth…

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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) 4.62 8.23 -12.43 0 5 0 56 438.277 3 ↓
Lo Low (pH 4.5-6) 4.62 11.07 -54.3 1 5 1 57 439.285 3 ↓

Parameters Provided:

ring.id = 565820
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 = 565820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565820&filter.purchasability=annotated

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