UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4S,6R,7Z)-7-benzylidene-3,4,6-t…

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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) 7.13 12.56 -44.49 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 14.2 -12.05 2 6 0 84 567.67 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4R,6R,7Z)-7-benzylidene-3,4,6-t…

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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) 7.13 13.5 -39.31 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.26 -12.09 2 6 0 84 567.67 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4S,6S,7Z)-7-benzylidene-3,4,6-t…

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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) 7.13 13.72 -42.9 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.31 -12.17 2 6 0 84 567.67 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6S,7Z)-7-benzylidene-3,4,6-triphenyl-2'-thioxo-spiro[4,6-dihydro-2,1-benzoxazole-5,5'-hexahydrop (4R,6S,7Z)-7-benzylidene-3,4,6-t…

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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) 7.13 13.63 -40.79 1 6 -1 91 566.662 4 ↓
Lo Low (pH 4.5-6) 7.27 15.54 -11.62 2 6 0 84 567.67 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylene]-4,6-diphenyl-2'-thioxo-spiro[4,6-dihyd (4S,6R,7Z)-3-(4-methoxyphenyl)-7…

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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) 7.24 11.42 -37.24 1 8 -1 109 626.714 6 ↓
Lo Low (pH 4.5-6) 7.39 12.82 -13.64 2 8 0 103 627.722 6 ↓

Parameters Provided:

ring.id = 197658
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 = 197658 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197658&filter.purchasability=annotated

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