UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiadiazol-5-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) -0.40 0.68 -37.14 3 6 1 74 237.312 2 ↓
Hi High (pH 8-9.5) -0.40 0.21 -13.8 2 6 0 73 236.304 2 ↓
Mid Mid (pH 6-8) -0.40 2.46 -49.96 3 6 1 74 237.312 2 ↓

Analogs

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Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-thiadiazol-5-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) -0.02 4.08 -103.9 3 6 2 61 252.347 3 ↓
Mid Mid (pH 6-8) -0.02 3.61 -51.99 2 6 1 60 251.339 3 ↓

Analogs

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Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-thiadiazol-5-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.35 4.91 -103.29 3 6 2 61 266.374 4 ↓
Hi High (pH 8-9.5) 0.35 2.66 -31.17 2 6 1 60 265.366 4 ↓
Mid Mid (pH 6-8) 0.35 4.44 -50.99 2 6 1 60 265.366 4 ↓

Analogs

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Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-propyl-thiadiazol-5-amine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.86 5.66 -104.15 3 6 2 61 280.401 5 ↓
Hi High (pH 8-9.5) 0.86 3.41 -31.16 2 6 1 60 279.393 5 ↓
Mid Mid (pH 6-8) 0.86 5.2 -51.31 2 6 1 60 279.393 5 ↓

Analogs

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Popular Name: [4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiadiazol-5-yl]hydrazine [4-(6,8-dihydro-5H-imidazo[1,2-a…

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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) -0.64 2.21 -50.33 4 7 1 86 252.327 3 ↓
Hi High (pH 8-9.5) -0.64 -0.03 -14.58 3 7 0 85 251.319 3 ↓
Hi High (pH 8-9.5) -0.64 0.44 -36.7 4 7 1 86 252.327 3 ↓

Parameters Provided:

ring.id = 98727
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 = 98727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98727&filter.purchasability=annotated

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