UCSF
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Analogs

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Popular Name: 1-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]ethanone 1-[4-[2-(1-methylpyrrolo[2,3-b]p…

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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) 0.72 8.91 -54.95 1 5 1 43 287.387 3 ↓
Mid Mid (pH 6-8) 0.72 6.71 -13.62 0 5 0 41 286.379 3 ↓

Analogs

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Popular Name: 1-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-3-methyl-butan-1-one 1-[4-[2-(1-ethylpyrrolo[2,3-b]py…

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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) 2.71 9.76 -12.2 0 5 0 41 342.487 6 ↓
Mid Mid (pH 6-8) 2.71 11.96 -54.31 1 5 1 43 343.495 6 ↓

Analogs

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Popular Name: 1-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-2-methoxy-ethanone 1-[4-[2-(1-ethylpyrrolo[2,3-b]py…

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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) 1.04 9.98 -58.9 1 6 1 52 331.44 6 ↓
Mid Mid (pH 6-8) 1.04 7.77 -16.02 0 6 0 51 330.432 6 ↓

Analogs

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Popular Name: 1-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]butan-1-one 1-[4-[2-(1-ethylpyrrolo[2,3-b]py…

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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) 2.49 9.16 -12.81 0 5 0 41 328.46 6 ↓
Mid Mid (pH 6-8) 2.49 11.37 -54.8 1 5 1 43 329.468 6 ↓

Analogs

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Popular Name: 1-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-2-methyl-propan-1-one 1-[4-[2-(1-ethylpyrrolo[2,3-b]py…

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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) 2.18 8.85 -13.57 0 5 0 41 328.46 5 ↓
Mid Mid (pH 6-8) 2.18 11.06 -56.08 1 5 1 43 329.468 5 ↓

Parameters Provided:

ring.id = 367643
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 = 367643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=367643&filter.purchasability=annotated

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