UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-amino-1H-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(1R)-1…

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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) 1.20 4.46 -10.64 3 5 0 67 258.325 1 ↓
Mid Mid (pH 6-8) 0.76 3.36 -55.71 3 5 1 65 259.333 1 ↓

Analogs

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Popular Name: (4-amino-1H-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(1S)-1…

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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) 1.20 4.81 -10.23 3 5 0 67 258.325 1 ↓
Mid Mid (pH 6-8) 0.76 3.55 -53.65 3 5 1 65 259.333 1 ↓

Analogs

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanon (4-amino-1-methyl-pyrrol-2-yl)-[…

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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) 1.27 5.56 -9.41 2 5 0 56 272.352 1 ↓

Analogs

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanon (4-amino-1-methyl-pyrrol-2-yl)-[…

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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) 1.27 5.71 -10.25 2 5 0 56 272.352 1 ↓

Analogs

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1-ethyl-pyrrol-2-yl)-[(…

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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) 1.65 6.75 -9.75 2 5 0 56 286.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1-ethyl-pyrrol-2-yl)-[(…

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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) 1.65 6.57 -8.84 2 5 0 56 286.379 2 ↓

Parameters Provided:

ring.id = 15432
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = adnet
iosrcn = adwords
iocnl1 = google_adsense
iocnl3 = legacy

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 = 15432 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15432&filter.purchasability=annotated

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