UCSF
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Analogs

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Popular Name: 5-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)pyridin-2-amine 5-chloro-6-(6,8-dihydro-5H-imida…

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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) 0.83 3.53 -28.1 3 5 1 61 264.74 2 ↓
Hi High (pH 8-9.5) 0.83 3.06 -10.77 2 5 0 60 263.732 2 ↓
Lo Low (pH 4.5-6) 0.83 4.38 -79.93 4 5 2 62 265.748 2 ↓

Analogs

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Popular Name: 5-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-pyridin-2-amine 5-chloro-6-(6,8-dihydro-5H-imida…

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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) 1.21 4.91 -27.52 2 5 1 47 278.767 3 ↓
Hi High (pH 8-9.5) 1.21 4.44 -10.36 1 5 0 46 277.759 3 ↓
Mid Mid (pH 6-8) 1.21 5.31 -78.12 3 5 2 48 279.775 3 ↓

Analogs

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Popular Name: 5-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-pyridin-2-amine 5-chloro-6-(6,8-dihydro-5H-imida…

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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) 1.58 5.71 -27.05 2 5 1 47 292.794 4 ↓
Hi High (pH 8-9.5) 1.58 5.24 -9.95 1 5 0 46 291.786 4 ↓
Mid Mid (pH 6-8) 1.58 6.11 -77.95 3 5 2 48 293.802 4 ↓

Analogs

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Popular Name: 5-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-propyl-pyridin-2-amine 5-chloro-6-(6,8-dihydro-5H-imida…

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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) 2.09 6.47 -26.97 2 5 1 47 306.821 5 ↓
Hi High (pH 8-9.5) 2.09 6.01 -9.73 1 5 0 46 305.813 5 ↓
Mid Mid (pH 6-8) 2.09 6.88 -78.6 3 5 2 48 307.829 5 ↓

Analogs

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Popular Name: [5-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-pyridyl]hydrazine [5-chloro-6-(6,8-dihydro-5H-imid…

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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) 0.59 3.42 -28.59 4 6 1 73 279.755 3 ↓
Hi High (pH 8-9.5) 0.59 2.96 -11.41 3 6 0 72 278.747 3 ↓
Lo Low (pH 4.5-6) 0.59 4.17 -79.22 5 6 2 74 280.763 3 ↓

Parameters Provided:

ring.id = 98768
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 = 98768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98768&filter.purchasability=annotated

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