UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20902739
20902739
20902741
20902741
20903223
20903223
20903225
20903225

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Popular Name: (3S)-N-cyclopentyl-3-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-4H-pyrazino[4,5-a]indole-3-carboxami (3S)-N-cyclopentyl-3-methyl-1-ox…

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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) 5.27 12.3 -14.21 1 5 0 54 455.48 4 ↓

Analogs

20902739
20902739
20902741
20902741
20903223
20903223
20903225
20903225

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopentyl-3-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-4H-pyrazino[4,5-a]indole-3-carboxami (3R)-N-cyclopentyl-3-methyl-1-ox…

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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) 5.27 12.2 -12.16 1 5 0 54 455.48 4 ↓

Analogs

20902823
20902823
20902825
20902825

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

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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) 5.59 12.53 -11.98 1 5 0 54 480.406 3 ↓

Analogs

20902823
20902823
20902825
20902825

Draw Identity 99% 90% 80% 70%

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

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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) 5.59 12.4 -8.81 1 5 0 54 480.406 3 ↓

Analogs

20902894
20902894
20902896
20902896

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Popular Name: (3R)-N-cyclopentyl-2-(4-fluorophenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamid (3R)-N-cyclopentyl-2-(4-fluoroph…

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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) 4.60 10.62 -10.43 1 6 0 64 435.499 4 ↓

Analogs

20902894
20902894
20902896
20902896

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopentyl-2-(4-fluorophenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamid (3S)-N-cyclopentyl-2-(4-fluoroph…

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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) 4.60 10.65 -13.69 1 6 0 64 435.499 4 ↓

Analogs

20902925
20902925
20902927
20902927

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Popular Name: (3R)-N-cyclopentyl-7-methoxy-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[4,5-a]indole-3-ca (3R)-N-cyclopentyl-7-methoxy-3-m…

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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) 4.85 11.51 -13.09 1 6 0 64 463.603 5 ↓

Analogs

20902925
20902925
20902927
20902927

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopentyl-7-methoxy-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[4,5-a]indole-3-ca (3S)-N-cyclopentyl-7-methoxy-3-m…

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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) 4.85 11.63 -15.07 1 6 0 64 463.603 5 ↓

Parameters Provided:

ring.id = 83763
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 = 83763 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83763&filter.purchasability=annotated

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