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Analogs

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Popular Name: (7Z)-3-[2-(4-fluorophenyl)ethyl]-9-methyl-7-[(4-phenylphenyl)methylene]-2,4-dihydrofuro[3,2-g][1,3]b (7Z)-3-[2-(4-fluorophenyl)ethyl]…

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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) 6.99 14.61 -11.47 0 4 0 43 491.562 5 ↓
Lo Low (pH 4.5-6) 6.99 17.49 -59.14 1 4 1 44 492.57 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-methoxyphenyl)ethyl]-9-methyl-7-[(4-phenylphenyl)methylene]-2,4-dihydrofuro[3,2-g][1,3] (7Z)-3-[2-(4-methoxyphenyl)ethyl…

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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) 6.88 13.85 -11.69 0 5 0 52 503.598 6 ↓
Mid Mid (pH 6-8) 6.88 16.72 -56.52 1 5 1 53 504.606 6 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-chlorophenyl)ethyl]-9-methyl-7-[(4-phenylphenyl)methylene]-2,4-dihydrofuro[3,2-g][1,3]b (7Z)-3-[2-(4-chlorophenyl)ethyl]…

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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) 7.50 15.07 -10.77 0 4 0 43 508.017 5 ↓
Lo Low (pH 4.5-6) 7.50 17.94 -57.86 1 4 1 44 509.025 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2-chlorophenyl)ethyl]-9-methyl-7-[(4-phenylphenyl)methylene]-2,4-dihydrofuro[3,2-g][1,3]b (7Z)-3-[2-(2-chlorophenyl)ethyl]…

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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) 7.45 14.95 -10.85 0 4 0 43 508.017 5 ↓
Lo Low (pH 4.5-6) 7.45 17.84 -51.35 1 4 1 44 509.025 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[2-(2-methoxyphenyl)ethyl]-9-methyl-7-[(4-phenylphenyl)methylene]-2,4-dihydrofuro[3,2-g][1,3] (7Z)-3-[2-(2-methoxyphenyl)ethyl…

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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) 6.83 13.9 -11.36 0 5 0 52 503.598 6 ↓
Mid Mid (pH 6-8) 6.83 16.79 -50.49 1 5 1 53 504.606 6 ↓

Parameters Provided:

ring.id = 550943
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 = 550943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550943&filter.purchasability=annotated

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