UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-aminophenyl)-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(2-aminophenyl)-1-[(1R)-1,6-di…

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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) 2.17 7.35 -11.55 2 4 0 51 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-aminophenyl)-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(2-aminophenyl)-1-[(1S)-1,6-di…

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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) 2.17 7.52 -12.9 2 4 0 51 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(3-aminophenyl)-1-[(1R)-1,6-di…

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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) 1.78 7.25 -12.13 2 4 0 51 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(3-aminophenyl)-1-[(1S)-1,6-di…

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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) 1.78 7.42 -13.3 2 4 0 51 283.375 2 ↓

Analogs

29379544
29379544
29379540
29379540
29379962
29379962
29379966
29379966
30264626
30264626

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenyl-ethanone (2R)-2-chloro-1-[(1R)-1,6-dimeth…

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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) 3.11 9.77 -10.78 0 3 0 25 302.805 2 ↓

Analogs

29379544
29379544
29379540
29379540
29379962
29379962
29379966
29379966
30264626
30264626

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenyl-ethanone (2R)-2-chloro-1-[(1S)-1,6-dimeth…

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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) 3.11 9.9 -8.75 0 3 0 25 302.805 2 ↓

Analogs

29379544
29379544
29379540
29379540
29379962
29379962
29379966
29379966
30264626
30264626

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenyl-ethanone (2S)-2-chloro-1-[(1R)-1,6-dimeth…

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) 3.11 9.76 -10.24 0 3 0 25 302.805 2 ↓

Analogs

29379544
29379544
29379540
29379540
29379962
29379962
29379966
29379966
30264626
30264626

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenyl-ethanone (2S)-2-chloro-1-[(1S)-1,6-dimeth…

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) 3.11 9.92 -8.97 0 3 0 25 302.805 2 ↓

Parameters Provided:

ring.id = 15417
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 = 15417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15417&filter.purchasability=annotated

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