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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3aR,4R,5aR,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-y N-[(1R,3aR,4R,5aR,10aR,10bR)-1,4…

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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) 5.04 9.58 -5.32 1 2 0 29 315.501 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3aR,4S,5aR,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-y N-[(1R,3aR,4S,5aR,10aR,10bR)-1,4…

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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) 5.04 9.66 -5.31 1 2 0 29 315.501 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3aR,4R,5aS,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-y N-[(1R,3aR,4R,5aS,10aR,10bR)-1,4…

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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) 5.04 9.66 -5.41 1 2 0 29 315.501 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3aR,4S,5aS,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-y N-[(1R,3aR,4S,5aS,10aR,10bR)-1,4…

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) 5.04 9.68 -5.27 1 2 0 29 315.501 1 ↓

Parameters Provided:

ring.id = 247087
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 = 247087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=247087&filter.purchasability=annotated

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