UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-ethoxy-9-[(1R,3R,6R,8R,9R)-9-fluoro-3-isopropoxy-9-methyl-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl 6-ethoxy-9-[(1R,3R,6R,8R,9R)-9-f…

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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) 0.63 5.72 -20.06 2 11 0 133 431.361 5 ↓
Lo Low (pH 4.5-6) 0.63 6.63 -44.42 3 11 1 134 432.369 5 ↓

Analogs

42853999
42853999

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Popular Name: 8-(2-Aminoethyl)aminoadenosine-3',5'-cyclic monophosphate 8-(2-Aminoethyl)aminoadenosine-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) -2.73 -1.45 -96.55 7 13 0 197 387.293 4 ↓
Hi High (pH 8-9.5) -2.73 -1.82 -56.34 6 13 -1 196 386.285 4 ↓
Lo Low (pH 4.5-6) -2.73 -0.98 -121.8 8 13 1 199 388.301 4 ↓

Analogs

42854002
42854002

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Popular Name: (1S,3S,6R,8R,9R)-8-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-ph (1S,3S,6R,8R,9R)-8-[6-amino-8-(4…

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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) -2.18 0.1 -92.75 7 13 0 197 415.347 6 ↓
Lo Low (pH 4.5-6) -2.18 0.57 -114.53 8 13 1 199 416.355 6 ↓

Analogs

38627784
38627784

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Popular Name: [(1R,4S,6S,7R,8R)-8-(6-aminopurin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]no [(1R,4S,6S,7R,8R)-8-(6-aminopuri…

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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) -1.37 2.25 -19.38 3 13 0 170 401.272 5 ↓

Analogs

42854011
42854011

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Popular Name: 2-Aminopurine riboside-3',5'-cyclic monophosphate sodium salt 2-Aminopurine riboside-3',5'-cyc…

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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) -2.32 0.55 -51.39 3 11 -1 158 328.201 1 ↓

Analogs

40688936
40688936
40688937
40688937
42854014
42854014
26500678
26500678
26500682
26500682

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Popular Name: (1S,3S,6R,8R,9R)-8-[6-(6-aminohexylamino)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabic (1S,3S,6R,8R,9R)-8-[6-(6-aminohe…

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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) -0.98 2.4 -85.4 5 12 0 171 428.386 8 ↓

Analogs

42854017
42854017

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Popular Name: (1S,3S,6R,8R,9R)-8-[6-amino-8-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]purin-9-yl]-3-hydroxy-3-oxo-2,4 (1S,3S,6R,8R,9R)-8-[6-amino-8-[2…

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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) -2.95 -1.03 -87.96 7 15 0 216 475.399 10 ↓
Hi High (pH 8-9.5) -2.95 -1.42 -58.21 6 15 -1 214 474.391 10 ↓
Lo Low (pH 4.5-6) -2.95 -0.57 -109.58 8 15 1 217 476.407 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S,6S,7R,8R)-8-(6-aminopurin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]no [(1R,4S,6S,7R,8R)-8-(6-aminopuri…

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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) -0.83 4.09 -22.92 3 12 0 161 417.34 5 ↓

Analogs

42854026
42854026

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Popular Name: 9-[(1R,3S,6R,8R,9R)-3-hydroxy-9-methoxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]p 9-[(1R,3S,6R,8R,9R)-3-hydroxy-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) -1.09 2.44 -50.28 2 11 -1 147 342.228 2 ↓

Analogs

42854029
42854029

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Popular Name: [(1R,3S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]no [(1R,3S,6R,8R,9R)-8-(6-aminopuri…

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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) -1.09 2.24 -83.16 6 14 0 203 471.411 9 ↓

Analogs

42854042
42854042

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Popular Name: 2-(6-aminohexylamino) 3',5'-cyclic AMP 2-(6-aminohexylamino) 3',5'-cycl…

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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) -0.75 1.74 -85.56 7 13 0 197 443.401 8 ↓
Lo Low (pH 4.5-6) -0.75 2.11 -113.12 8 13 1 199 444.409 8 ↓

Analogs

42854048
42854048

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Popular Name: 8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP 8-(6-aminohexylamino)-2'-O-methy…

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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) -0.56 3.94 -88.3 6 13 0 186 457.428 9 ↓
Lo Low (pH 4.5-6) -0.56 4.4 -108.64 7 13 1 188 458.436 9 ↓

Analogs

28008307
28008307
28008311
28008311

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Popular Name: [(1R,4S,6S,7R,8R)-8-(6-amino-8-bromo-purin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo [(1R,4S,6S,7R,8R)-8-(6-amino-8-b…

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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) -0.24 2.12 -17.38 3 13 0 170 480.168 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S,6S,7R,8R)-8-(6-amino-8-bromo-purin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo [(1R,4S,6S,7R,8R)-8-(6-amino-8-b…

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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) 0.30 3.95 -20.12 3 12 0 161 496.236 5 ↓

Analogs

39341266
39341266
40457050
40457050
40457051
40457051
40457052
40457052
40457053
40457053

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Popular Name: (1S,3S,6R,8R,9R)-8-(6-chloropurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]no (1S,3S,6R,8R,9R)-8-(6-chloropuri…

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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) -1.32 1.59 -50.45 1 10 -1 132 347.631 1 ↓

Analogs

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Popular Name: [(1R,4S,6S,7R,8R)-8-(6-amino-8-chloro-purin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicycl [(1R,4S,6S,7R,8R)-8-(6-amino-8-c…

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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) -0.37 2.11 -17.41 3 13 0 170 435.717 5 ↓

Analogs

42854074
42854074
3871256
3871256
3871257
3871257
3871258
3871258

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Popular Name: (1S,3S,6R,8R,9R)-8-[6-amino-8-(hexylamino)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabi (1S,3S,6R,8R,9R)-8-[6-amino-8-(h…

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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) 0.92 4.29 -55.62 4 12 -1 170 427.378 7 ↓
Lo Low (pH 4.5-6) 0.92 4.75 -67.36 5 12 0 171 428.386 7 ↓

Parameters Provided:

ring.id = 479651
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 = 479651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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