UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3929896
3929896

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Popular Name: (6R,7R)-3-[(Z)-(1-allyl-2-oxo-pyrrolidin-3-ylidene)methyl]-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydrox (6R,7R)-3-[(Z)-(1-allyl-2-oxo-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) -0.63 4.04 -68.92 4 12 -1 181 503.542 7 ↓
Hi High (pH 8-9.5) -0.63 7.14 -132.11 3 12 -2 184 502.534 7 ↓
Hi High (pH 8-9.5) -0.63 5.04 -124.47 3 12 -2 184 502.534 7 ↓

Analogs

3929896
3929896

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Popular Name: (6R,7R)-3-[(E)-(1-allyl-2-oxo-pyrrolidin-3-ylidene)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydrox (6R,7R)-3-[(E)-(1-allyl-2-oxo-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) -0.63 4 -75.58 4 12 -1 181 503.542 7 ↓
Hi High (pH 8-9.5) -0.63 4.98 -124.14 3 12 -2 184 502.534 7 ↓

Analogs

3929896
3929896

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Popular Name: (6R,7S)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(Z)-[1-(cyanomethyl)-2-oxo- (6R,7S)-7-[[(2E)-2-(2-aminothiaz…

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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) -1.49 4.71 -70.83 4 13 -1 205 502.514 6 ↓
Hi High (pH 8-9.5) -1.49 3.97 -117.49 3 13 -2 208 501.506 6 ↓
Hi High (pH 8-9.5) -1.49 5.98 -135.15 3 13 -2 208 501.506 6 ↓

Analogs

3929898
3929898

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-[(Z)-(2-oxo-1-prop-2-y (6R,7R)-7-[[(2Z)-2-(2-aminothiaz…

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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) -1.12 4.02 -69.34 4 12 -1 181 501.526 6 ↓
Hi High (pH 8-9.5) -1.12 7.1 -131.89 3 12 -2 184 500.518 6 ↓
Hi High (pH 8-9.5) -1.12 5.01 -123.62 3 12 -2 184 500.518 6 ↓

Analogs

3929898
3929898

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-[(E)-(2-oxo-1-prop-2-y (6R,7R)-7-[[(2E)-2-(2-aminothiaz…

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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) -1.12 3.97 -75.86 4 12 -1 181 501.526 6 ↓
Hi High (pH 8-9.5) -1.12 4.98 -123.98 3 12 -2 184 500.518 6 ↓

Parameters Provided:

ring.id = 590096
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 = 590096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590096&filter.purchasability=annotated

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