UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: fluoro-[(3S,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3S,4Z)-3-[(E)-N'-hydrox…

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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) -1.01 4.88 -65.17 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.86 -17.62 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.99 -30.4 4 11 0 158 433.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro-[(3R,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3R,4Z)-3-[(E)-N'-hydrox…

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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) -1.01 4.85 -65.49 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.82 -17.85 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.97 -30.48 4 11 0 158 433.396 3 ↓

Analogs

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Popular Name: [(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3S,4Z)-3-[(E)-N'-ethoxycarbami…

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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 9.21 -69.09 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.2 -22.37 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.37 -34.94 3 11 0 147 475.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3R,4Z)-3-[(E)-N'-ethoxycarbami…

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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) 0.02 9.4 -66.79 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.39 -19.69 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.51 -35.48 3 11 0 147 475.477 6 ↓

Parameters Provided:

ring.id = 369756
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 = 369756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=369756&filter.purchasability=annotated

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