UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15677006
15677006
15677007
15677007

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Popular Name: (3S)-2-cycloheptyl-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclohexyl-…

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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) 5.62 11.99 -8.12 1 5 0 54 421.585 3 ↓

Analogs

15677006
15677006
15677007
15677007

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-cycloheptyl-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclohexyl-…

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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) 5.62 12.44 -9.2 1 5 0 54 421.585 3 ↓

Analogs

20903193
20903193
20903195
20903195
20903209
20903209
20903211
20903211

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Popular Name: (3R)-2-cycloheptyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-cycloheptyl-N-cyclohexyl-…

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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) 5.66 11.71 -9.93 1 6 0 64 451.611 4 ↓

Analogs

20903209
20903209
20903211
20903211

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-cycloheptyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-cycloheptyl-N-cyclohexyl-…

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) 5.66 11.3 -9.32 1 6 0 64 451.611 4 ↓

Parameters Provided:

ring.id = 83740
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 = 83740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83740&filter.purchasability=annotated

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