UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a (3S,3aR,8aR,9aR)-5,8a-dimethyl-3…

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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) 4.66 13.47 -6.49 0 4 0 33 422.613 3 ↓

Analogs

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Popular Name: (3R,3aR,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-oc (3R,3aR,8aR,9aR)-3-[[4-(2,4-dime…

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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) 4.74 14.73 -6.63 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.74 14.67 -40.93 1 4 1 34 423.621 3 ↓

Analogs

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Popular Name: (3R,3aR,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-oc (3R,3aR,8aR,9aR)-3-[[4-(2,5-dime…

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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) 4.74 14.06 -8.31 0 4 0 33 422.613 3 ↓
Mid Mid (pH 6-8) 4.74 14.07 -34.55 1 4 1 34 423.621 3 ↓

Analogs

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Popular Name: (3R,3aR,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-oc (3R,3aR,8aR,9aR)-3-[[4-(3,4-dich…

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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) 5.20 12.73 -9.18 0 4 0 33 463.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenz (3R,3aR,8aR,9aR)-5,8a-dimethyl-3…

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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) 4.34 13.28 -7.83 0 4 0 33 408.586 3 ↓

Parameters Provided:

ring.id = 194936
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 = 194936 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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