UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,5S,6R)-6-[[2-(2-amino-3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hepta (2S,5S,6R)-6-[[2-(2-amino-3-thie…

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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) 0.81 2.72 -56.81 2 7 -1 113 354.433 4 ↓
Mid Mid (pH 6-8) 1.01 2.37 -55.32 3 7 -1 116 354.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6R)-6-[[2-(2-amino-3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hepta (2R,5S,6R)-6-[[2-(2-amino-3-thie…

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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) 0.81 2.47 -56.67 2 7 -1 113 354.433 4 ↓
Mid Mid (pH 6-8) 1.01 2.1 -53.52 3 7 -1 116 354.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R,6R)-6-[[2-(2-amino-3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hepta (2S,5R,6R)-6-[[2-(2-amino-3-thie…

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) 0.81 2.56 -54.51 2 7 -1 113 354.433 4 ↓
Mid Mid (pH 6-8) 1.01 2.22 -52.76 3 7 -1 116 354.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-6-[[2-(2-amino-3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hepta (2R,5R,6R)-6-[[2-(2-amino-3-thie…

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) 0.81 3.61 -55.25 2 7 -1 113 354.433 4 ↓
Mid Mid (pH 6-8) 1.01 3.24 -52.95 3 7 -1 116 354.433 4 ↓

Parameters Provided:

ring.id = 197536
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 = 197536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197536&filter.purchasability=annotated

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