UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3914586
3914586
9164410
9164410

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Popular Name: (6R,7R)-3-[(4-acetylphenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8- (6R,7R)-3-[(4-acetylphenoxy)meth…

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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) 0.36 4.39 -68.52 4 12 -1 187 516.537 8 ↓
Hi High (pH 8-9.5) 0.36 5.33 -116.09 3 12 -2 190 515.529 8 ↓

Analogs

3914586
3914586
9164410
9164410

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[(4-acetylphenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8- (6S,7R)-3-[(4-acetylphenoxy)meth…

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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) 0.36 4.24 -68.48 4 12 -1 187 516.537 8 ↓
Hi High (pH 8-9.5) 0.36 5.16 -113.61 3 12 -2 190 515.529 8 ↓

Analogs

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Popular Name: (6R,7R)-3-[(4-acetamidophenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino] (6R,7R)-3-[(4-acetamidophenoxy)m…

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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) -0.32 2.78 -73.63 5 13 -1 199 531.552 8 ↓
Hi High (pH 8-9.5) -0.32 3.8 -123.06 4 13 -2 202 530.544 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[(4-acetamidophenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino] (6S,7R)-3-[(4-acetamidophenoxy)m…

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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) -0.32 2.61 -73.85 5 13 -1 199 531.552 8 ↓
Hi High (pH 8-9.5) -0.32 3.63 -120.63 4 13 -2 202 530.544 8 ↓

Analogs

3914586
3914586

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Popular Name: (6R,7R)-3-[(4-acetyl-3-hydroxy-phenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acety (6R,7R)-3-[(4-acetyl-3-hydroxy-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) 0.28 2.96 -61.37 5 13 -1 208 532.536 8 ↓
Hi High (pH 8-9.5) 0.28 3.91 -145.14 4 13 -2 210 531.528 8 ↓

Analogs

3914586
3914586

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[(4-acetyl-3-hydroxy-phenoxy)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acety (6S,7R)-3-[(4-acetyl-3-hydroxy-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) 0.28 2.82 -61.71 5 13 -1 208 532.536 8 ↓
Hi High (pH 8-9.5) 0.28 4.75 -197.92 3 13 -3 213 530.52 8 ↓
Hi High (pH 8-9.5) 0.28 3.76 -145.12 4 13 -2 210 531.528 8 ↓

Analogs

3935382
3935382
9163118
9163118

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Popular Name: (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(3-cyanophenoxy)methyl]-8-o (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) 0.19 4.26 -59.04 4 12 -1 194 499.51 7 ↓
Hi High (pH 8-9.5) 0.19 5.27 -107.04 3 12 -2 197 498.502 7 ↓

Analogs

3935382
3935382
9163118
9163118

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(3-cyanophenoxy)methyl]-8-o (6S,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) 0.19 4.13 -59.35 4 12 -1 194 499.51 7 ↓
Hi High (pH 8-9.5) 0.19 5.13 -104.65 3 12 -2 197 498.502 7 ↓

Parameters Provided:

ring.id = 590067
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 = 590067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590067&filter.purchasability=annotated

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