UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aS)…

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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) 4.68 11.51 -35.02 1 4 1 38 402.647 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aS)…

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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) 4.68 12 -40.16 1 4 1 38 402.647 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aR)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aS,3bR,5aR,7Z,9aR,9bR,11aR)…

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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) 4.68 11.95 -33.59 1 4 1 38 402.647 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aR)-N,N-diethyl-6,9a,11a-trimethyl-7-methylimino-2,3,3a,3b,4,5,5a,8,9,9 (1S,3aR,3bR,5aR,7Z,9aR,9bR,11aR)…

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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) 4.68 12.08 -38.05 1 4 1 38 402.647 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N,N-diethyl-7-imino-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-d (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N,…

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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) 4.43 10.95 -37.06 2 4 1 49 388.62 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,3bR,5aR,9aR,9bR,11aS)-N,N-diethyl-7-imino-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-d (1S,3aR,3bR,5aR,9aR,9bR,11aS)-N,…

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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) 4.43 11.02 -42.82 2 4 1 49 388.62 3 ↓

Parameters Provided:

ring.id = 515859
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 = 515859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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