UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32138203
32138203

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Popular Name: 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-…

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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) -2.09 -2.89 -54.42 3 10 -1 149 318.202 1 ↓

Analogs

32138207
32138207

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Popular Name: 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-…

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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) -1.50 -1.66 -53.78 3 10 -1 149 346.256 2 ↓

Analogs

32138207
32138207

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-…

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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) -1.62 -2.15 -53.86 3 10 -1 149 332.229 2 ↓

Analogs

43799901
43799901
43799904
43799904
43799907
43799907
43799910
43799910
32138219
32138219

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Popular Name: 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 4-amino-1-[(1R,3S,6S,8S,9R)-3,9-…

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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) 0.34 0.96 -53.63 3 10 -1 149 388.337 6 ↓
Lo Low (pH 4.5-6) 0.34 2.14 -63.99 4 10 0 150 389.345 6 ↓

Parameters Provided:

ring.id = 504656
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 = 504656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=504656&filter.purchasability=annotated

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