UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893365
35893365
35893367
35893367
35893369
35893369

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Popular Name: (3aR,4S)-N-[2-(2-thienyl)ethyl]-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4S)-N-[2-(2-thienyl)ethyl]-…

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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) 3.60 9.08 -8.58 1 3 0 32 326.465 4 ↓

Analogs

35893367
35893367
35893369
35893369
35893363
35893363

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Popular Name: (3aR,4R)-N-[2-(2-thienyl)ethyl]-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4R)-N-[2-(2-thienyl)ethyl]-…

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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) 3.60 9.57 -10.88 1 3 0 32 326.465 4 ↓

Analogs

35893369
35893369
35893363
35893363
35893365
35893365

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S)-N-[2-(2-thienyl)ethyl]-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aS,4S)-N-[2-(2-thienyl)ethyl]-…

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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) 3.60 9.58 -10.6 1 3 0 32 326.465 4 ↓

Analogs

35893363
35893363
35893365
35893365
35893367
35893367

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R)-N-[2-(2-thienyl)ethyl]-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aS,4R)-N-[2-(2-thienyl)ethyl]-…

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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) 3.60 9.08 -8.63 1 3 0 32 326.465 4 ↓

Analogs

35894304
35894304
35543657
35543657
35543659
35543659
35543661
35543661
35543663
35543663

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Popular Name: (3aR,4R)-N-isopropyl-7-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4R)-N-isopropyl-7-nitro-1,2…

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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) 2.51 8.2 -11.21 1 6 0 78 303.362 3 ↓

Analogs

35894302
35894302
35543657
35543657
35543659
35543659
35543661
35543661
35543663
35543663

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-N-isopropyl-7-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4S)-N-isopropyl-7-nitro-1,2…

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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) 2.51 7.69 -9.64 1 6 0 78 303.362 3 ↓

Analogs

35894943
35894943
35544940
35544940
35544942
35544942
35555573
35555573
35555576
35555576

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Popular Name: (3aR,4R)-N-isopropyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4R)-N-isopropyl-7-(trifluor…

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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) 3.44 8.5 -8.03 1 3 0 32 326.362 3 ↓

Analogs

35894941
35894941
35544940
35544940
35544942
35544942
35555573
35555573
35555576
35555576

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-N-isopropyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4S)-N-isopropyl-7-(trifluor…

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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) 3.44 7.98 -6.61 1 3 0 32 326.362 3 ↓

Analogs

35894946
35894946

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Popular Name: (3aR,4R)-N-(3-methoxypropyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-car (3aR,4R)-N-(3-methoxypropyl)-7-(…

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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) 3.03 7.53 -8.91 1 4 0 42 356.388 6 ↓

Analogs

35894944
35894944

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Popular Name: (3aR,4S)-N-(3-methoxypropyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-car (3aR,4S)-N-(3-methoxypropyl)-7-(…

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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) 3.03 7 -7.45 1 4 0 42 356.388 6 ↓

Analogs

35894949
35894949
35555613
35555613
35555616
35555616
35555573
35555573
35555576
35555576

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Popular Name: (3aR,4R)-N-isopentyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4R)-N-isopentyl-7-(trifluor…

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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) 4.42 9.75 -8.07 1 3 0 32 354.416 5 ↓

Analogs

35894948
35894948
35555613
35555613
35555616
35555616
35555573
35555573
35555576
35555576

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-N-isopentyl-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide (3aR,4S)-N-isopentyl-7-(trifluor…

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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) 4.42 9.22 -6.47 1 3 0 32 354.416 5 ↓

Parameters Provided:

ring.id = 41300
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 = 41300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41300&filter.purchasability=annotated

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