UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(3R)-3-amino-3-(2-thienyl)prop (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -2.07 2.55 -121.1 7 10 1 171 513.672 9 ↓
Hi High (pH 8-9.5) -2.07 1.81 -68.6 5 10 -1 167 511.656 9 ↓
Mid Mid (pH 6-8) -2.07 2.16 -88.87 6 10 0 169 512.664 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(3S)-3-amino-3-(2-thienyl)prop (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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) -2.07 2.56 -115.52 7 10 1 171 513.672 9 ↓
Hi High (pH 8-9.5) -2.07 1.84 -67.26 5 10 -1 167 511.656 9 ↓
Mid Mid (pH 6-8) -2.07 2.21 -95.21 6 10 0 169 512.664 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(3R)-3-amino-3-(2-thienyl)prop (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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) -2.07 2.78 -113.81 7 10 1 171 513.672 9 ↓
Hi High (pH 8-9.5) -2.07 2.03 -68.19 5 10 -1 167 511.656 9 ↓
Mid Mid (pH 6-8) -2.07 2.38 -81.2 6 10 0 169 512.664 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(3S)-3-amino-3-(2-thienyl)prop (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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) -2.07 2.79 -119.96 7 10 1 171 513.672 9 ↓
Hi High (pH 8-9.5) -2.07 2.06 -66.57 5 10 -1 167 511.656 9 ↓
Mid Mid (pH 6-8) -2.07 2.44 -93.37 6 10 0 169 512.664 9 ↓

Parameters Provided:

ring.id = 197323
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 = 197323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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