UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12501894
12501894
12501896
12501896
16052089
16052089
26268219
26268219
26268226
26268226

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Popular Name: Cyclic GMP Cyclic GMP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 0.43 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 2400 0.34 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 2400 0.34 Binding ≤ 10μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 0.43 Binding ≤ 10μM

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) -2.87 -8.07 -59.49 4 12 -1 178 344.2 1 ↓

Analogs

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

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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) -2.00 -1.18 -64.64 3 12 -1 167 358.227 1 ↓

Analogs

26486714
26486714

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Popular Name: [(1R,3R,6R,8R,9R)-8-(2-amino-6-hydroxy-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyc [(1R,3R,6R,8R,9R)-8-(2-amino-6-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) 1.01 9.62 -63.58 3 14 -1 201 552.416 6 ↓

Analogs

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Popular Name: 5-amino-1-[(1S,3S,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 5-amino-1-[(1S,3S,6S,8R,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) -3.00 -4.62 -75.02 6 11 0 174 321.206 2 ↓
Hi High (pH 8-9.5) -3.00 -5.59 -104.92 4 11 0 171 319.19 2 ↓
Mid Mid (pH 6-8) -3.00 -5.65 -79.87 5 11 0 172 320.198 2 ↓

Analogs

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Popular Name: 5-amino-1-[(1S,3S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 5-amino-1-[(1S,3S,6R,8R,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) -3.00 -4.71 -70.77 6 11 0 174 321.206 2 ↓
Hi High (pH 8-9.5) -3.00 -5.69 -98.49 4 11 0 171 319.19 2 ↓
Mid Mid (pH 6-8) -3.00 -5.74 -79.25 5 11 0 172 320.198 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(1S,3R,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 5-amino-1-[(1S,3R,6S,8R,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) -3.00 -4.62 -75.01 6 11 0 174 321.206 2 ↓
Hi High (pH 8-9.5) -3.00 -5.59 -104.88 4 11 0 171 319.19 2 ↓
Mid Mid (pH 6-8) -3.00 -5.65 -79.84 5 11 0 172 320.198 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(1S,3R,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 5-amino-1-[(1S,3R,6R,8R,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) -3.00 -4.71 -71.5 6 11 0 174 321.206 2 ↓
Hi High (pH 8-9.5) -3.00 -5.69 -98.98 4 11 0 171 319.19 2 ↓
Mid Mid (pH 6-8) -3.00 -5.74 -79.8 5 11 0 172 320.198 2 ↓

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

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Popular Name: 6-(azetidin-1-yl)-9-[(1R,3S,6R,8R,9R)-9-fluoro-3-methoxy-9-methyl-3-oxo-2,4,7-trioxa-3$l^{5}-phospha 6-(azetidin-1-yl)-9-[(1R,3S,6R,8…

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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) 0.50 6.69 -21.6 2 11 0 127 414.334 3 ↓
Lo Low (pH 4.5-6) 0.50 7.17 -41.27 3 11 1 128 415.342 3 ↓

Analogs

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Popular Name: 6-(azetidin-1-yl)-9-[(1R,3R,6R,8R,9R)-9-fluoro-3-methoxy-9-methyl-3-oxo-2,4,7-trioxa-3$l^{5}-phospha 6-(azetidin-1-yl)-9-[(1R,3R,6R,8…

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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) 0.50 6.69 -17.7 2 11 0 127 414.334 3 ↓
Lo Low (pH 4.5-6) 0.50 7.17 -36.87 3 11 1 128 415.342 3 ↓

Analogs

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Popular Name: 2-amino-9-[(1S,3S,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3S,6S,8R,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) -2.87 -0.64 -64.14 4 12 -1 178 344.2 1 ↓

Analogs

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Popular Name: 2-amino-9-[(1S,3R,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3R,6S,8R,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) -2.87 -0.64 -64.13 4 12 -1 178 344.2 1 ↓

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

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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) -1.62 -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 ↓

Analogs

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

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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) -2.57 -4.83 -89.36 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.79 -54.68 3 12 -1 172 345.184 1 ↓

Analogs

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

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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) -2.57 -5.48 -90.56 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -3.45 -56.26 3 12 -1 172 345.184 1 ↓

Analogs

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

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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) -2.57 -4.6 -90.98 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.56 -55.86 3 12 -1 172 345.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -2.57 -4.55 -92.14 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.52 -58.81 3 12 -1 172 345.184 1 ↓

Analogs

42853996
42853996

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

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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) -2.10 0.91 -54.91 1 12 -1 149 353.211 1 ↓

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

42854005
42854005

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

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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) -3.15 -2.1 -84.23 7 13 0 205 420.344 4 ↓
Hi High (pH 8-9.5) -3.15 -2.49 -61.13 6 13 -1 204 419.336 4 ↓

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

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

Analogs

42854023
42854023

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

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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) -3.42 -0.71 -57.77 5 13 -1 193 359.215 1 ↓

Analogs

42854026
42854026

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

42854033
42854033

Draw Identity 99% 90% 80% 70%

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

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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) -2.25 1.58 -93.7 7 15 0 223 487.41 9 ↓

Analogs

42854042
42854042

Draw Identity 99% 90% 80% 70%

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

42854045
42854045

Draw Identity 99% 90% 80% 70%

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

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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) -1.72 1.71 -91.34 6 13 0 191 444.385 8 ↓

Analogs

42854048
42854048

Draw Identity 99% 90% 80% 70%

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

42854053
42854053

Draw Identity 99% 90% 80% 70%

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

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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) -3.80 -1.53 -97.03 7 15 0 223 431.302 5 ↓
Hi High (pH 8-9.5) -3.80 -1.91 -58.87 6 15 -1 222 430.294 5 ↓

Analogs

28008307
28008307
28008311
28008311

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) -0.24 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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

38839010
38839010

Draw Identity 99% 90% 80% 70%

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

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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) -2.54 1.6 -28.13 4 14 0 190 417.271 5 ↓

Analogs

42854071
42854071
4517653
4517653

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-Dihydro-8-oxoadenosine-3':5'-cyclic monophosphate 7,8-Dihydro-8-oxoadenosine-3':5'…

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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) -2.06 -2.6 -58.09 4 12 -1 178 344.2 1 ↓
Mid Mid (pH 6-8) -1.61 -3.96 -104.33 3 12 -2 181 343.192 1 ↓

Analogs

42854074
42854074
3871256
3871256
3871257
3871257
3871258
3871258

Draw Identity 99% 90% 80% 70%

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 ↓

Analogs

42854076
42854076
28966553
28966553
28966557
28966557

Draw Identity 99% 90% 80% 70%

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) 0.71 6.02 -53.38 3 13 -1 176 461.351 5 ↓

Analogs

42854079
42854079

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-9-[(1S,3S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3S,6R,8R,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) -1.86 1.17 -61.27 3 12 -1 167 358.227 1 ↓

Analogs

39213591
39213591
40164340
40164340
1578903
1578903

Draw Identity 99% 90% 80% 70%

Popular Name: 3',5'-cyclic dTMP 3',5'-cyclic dTMP

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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) -1.33 0.59 -47.54 1 9 -1 123 303.187 1 ↓

Parameters Provided:

ring.id = 4450
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 = 4450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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