UCSF
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Analogs

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Popular Name: (6R,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[(E)-2-[1-(2-dimet (6R,7R)-7-[[(2E)-2-allyloxyimino…

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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) -0.84 5 -93.53 4 16 0 211 607.704 13 ↓
Mid Mid (pH 6-8) -0.84 2.53 -68.36 3 16 -1 210 606.696 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[(E)-2-[1-(2-dimet (6S,7R)-7-[[(2E)-2-allyloxyimino…

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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) -0.84 4.76 -92.86 4 16 0 211 607.704 13 ↓
Mid Mid (pH 6-8) -0.84 2.29 -68.41 3 16 -1 210 606.696 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[(E)-2-[1-(2-dimet (6R,7S)-7-[[(2E)-2-allyloxyimino…

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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) -0.84 4.77 -93.16 4 16 0 211 607.704 13 ↓
Mid Mid (pH 6-8) -0.84 2.3 -68.45 3 16 -1 210 606.696 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[(E)-2-[1-(2-dimet (6S,7S)-7-[[(2E)-2-allyloxyimino…

Find On: PubMed — Wikipedia — Google

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) -0.84 5 -93.26 4 16 0 211 607.704 13 ↓
Mid Mid (pH 6-8) -0.84 2.53 -68.52 3 16 -1 210 606.696 13 ↓

Parameters Provided:

ring.id = 194664
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 = 194664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194664&filter.purchasability=annotated

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