UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35894187
35894187
35870047
35870047
35870048
35870048
35554919
35554919
35554921
35554921

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Popular Name: (4aS,5R)-3-cyclopentyl-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-cyclopentyl-N-isobuty…

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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) 3.91 10.93 -35.99 2 4 1 37 356.534 4 ↓
Mid Mid (pH 6-8) 3.91 8.7 -8.38 1 4 0 36 355.526 4 ↓

Analogs

35870047
35870047
35870048
35870048
35894186
35894186
35554919
35554919
35554921
35554921

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-cyclopentyl-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-cyclopentyl-N-isobuty…

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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) 3.91 10.74 -42.13 2 4 1 37 356.534 4 ↓
Mid Mid (pH 6-8) 3.91 8.58 -9.72 1 4 0 36 355.526 4 ↓

Analogs

35894200
35894200

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Popular Name: (4aS,5R)-3-cyclopentyl-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxam (4aS,5R)-3-cyclopentyl-N-(3-meth…

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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) 3.04 9.24 -37.57 2 5 1 46 372.533 6 ↓
Mid Mid (pH 6-8) 3.04 7 -9.1 1 5 0 45 371.525 6 ↓

Analogs

35894198
35894198

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Popular Name: (4aS,5S)-3-cyclopentyl-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxam (4aS,5S)-3-cyclopentyl-N-(3-meth…

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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) 3.04 9.06 -43.25 2 5 1 46 372.533 6 ↓
Mid Mid (pH 6-8) 3.04 6.89 -10.38 1 5 0 45 371.525 6 ↓

Analogs

35894846
35894846
35870404
35870404
35870405
35870405
35870406
35870406
35870407
35870407

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-cyclopentyl-N-isobutyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxami (4aS,5R)-3-cyclopentyl-N-isobuty…

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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) 3.84 11.64 -49.19 2 7 1 83 401.531 5 ↓
Mid Mid (pH 6-8) 3.84 9.4 -11.6 1 7 0 81 400.523 5 ↓

Analogs

35555392
35555392
35555395
35555395
35870404
35870404
35870405
35870405
35870406
35870406

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-cyclopentyl-N-isobutyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxami (4aS,5S)-3-cyclopentyl-N-isobuty…

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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) 3.84 11.45 -55.57 2 7 1 83 401.531 5 ↓
Mid Mid (pH 6-8) 3.84 9.29 -12.9 1 7 0 81 400.523 5 ↓

Analogs

35894854
35894854

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-cyclopentyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-cyclopentyl-N-(3-meth…

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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) 2.98 9.94 -50.99 2 8 1 92 417.53 7 ↓
Mid Mid (pH 6-8) 2.98 7.71 -12.72 1 8 0 91 416.522 7 ↓

Analogs

35894852
35894852

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-cyclopentyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-cyclopentyl-N-(3-meth…

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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) 2.98 9.75 -56.93 2 8 1 92 417.53 7 ↓
Mid Mid (pH 6-8) 2.98 7.4 -13.78 1 8 0 91 416.522 7 ↓

Parameters Provided:

ring.id = 41919
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 = 41919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41919&filter.purchasability=annotated

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