UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-allyloxy-2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6- 8-allyloxy-2-amino-9-[(2R,3R,4S,…

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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) -0.99 -5.96 -22.52 6 11 0 169 339.308 5 ↓

Analogs

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Popular Name: 8-allyloxy-2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6- 8-allyloxy-2-amino-9-[(2R,3R,4R,…

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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) -0.99 -6.98 -24.04 6 11 0 169 339.308 5 ↓

Analogs

31517421
31517421

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Popular Name: 2',3'-DIDEOXYGUANOSINE 5'-TRIPHOSPHATE*LITHIUM 10 MM 2',3'-DIDEOXYGUANOSINE 5'-TRIPHO…

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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) -3.82 2.22 -374.74 3 17 -4 270 487.151 8 ↓
Mid Mid (pH 6-8) -3.82 1.07 -236.34 4 17 -3 267 488.159 8 ↓

Analogs

31517421
31517421
25760528
25760528

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Popular Name: 2',3'-DIDEOXYGUANOSINE 5'-TRIPHOSPHATE*LITHIUM 10 MM 2',3'-DIDEOXYGUANOSINE 5'-TRIPHO…

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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) -3.82 2.2 -375.8 3 17 -4 270 487.151 8 ↓
Mid Mid (pH 6-8) -3.82 1.05 -237.01 4 17 -3 267 488.159 8 ↓

Analogs

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Popular Name: [(2S,3S,4R,5S)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4R,5S)-5-[2-[(E)-2-fluor…

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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) -1.88 -1 -157.92 3 12 -2 186 390.22 5 ↓
Hi High (pH 8-9.5) -1.42 -2.89 -212.88 2 12 -3 189 389.212 5 ↓
Mid Mid (pH 6-8) -1.88 -2.16 -65.3 4 12 -1 183 391.228 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5R)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4R,5R)-5-[2-[(E)-2-fluor…

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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) -1.88 -1.66 -152.11 3 12 -2 186 390.22 5 ↓
Hi High (pH 8-9.5) -1.42 -3.56 -210.84 2 12 -3 189 389.212 5 ↓
Mid Mid (pH 6-8) -1.88 -2.81 -60.84 4 12 -1 183 391.228 5 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4S,5S)-5-[2-[(E)-2-fluor…

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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) -1.88 -2.73 -152.48 3 12 -2 186 390.22 5 ↓
Hi High (pH 8-9.5) -1.42 -4.62 -208.56 2 12 -3 189 389.212 5 ↓
Mid Mid (pH 6-8) -1.88 -3.89 -60.37 4 12 -1 183 391.228 5 ↓

Analogs

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Popular Name: [(2S,3S,4S,5R)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4S,5R)-5-[2-[(E)-2-fluor…

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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) -1.88 -2.56 -155.78 3 12 -2 186 390.22 5 ↓
Hi High (pH 8-9.5) -1.42 -4.46 -212.14 2 12 -3 189 389.212 5 ↓
Mid Mid (pH 6-8) -1.88 -3.72 -62.41 4 12 -1 183 391.228 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5S)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-[2-(chloromethy…

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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) -1.81 -0.95 -159.99 3 12 -2 186 394.664 5 ↓
Hi High (pH 8-9.5) -1.35 -3.35 -213.49 2 12 -3 189 393.656 5 ↓
Mid Mid (pH 6-8) -1.81 -2.1 -66.74 4 12 -1 183 395.672 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5R)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-[2-(chloromethy…

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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) -1.81 -1.62 -156.49 3 12 -2 186 394.664 5 ↓
Hi High (pH 8-9.5) -1.35 -4.03 -212.52 2 12 -3 189 393.656 5 ↓
Mid Mid (pH 6-8) -1.81 -2.78 -64.39 4 12 -1 183 395.672 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5S)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-5-[2-(chloromethy…

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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) -1.81 -2.69 -155.5 3 12 -2 186 394.664 5 ↓
Hi High (pH 8-9.5) -1.35 -5.08 -209.14 2 12 -3 189 393.656 5 ↓
Mid Mid (pH 6-8) -1.81 -3.84 -62.78 4 12 -1 183 395.672 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5R)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-5-[2-(chloromethy…

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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) -1.81 -2.5 -158.19 3 12 -2 186 394.664 5 ↓
Hi High (pH 8-9.5) -1.35 -4.9 -213.75 2 12 -3 189 393.656 5 ↓
Mid Mid (pH 6-8) -1.81 -3.66 -64.44 4 12 -1 183 395.672 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5S)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-[2-(fluoromethy…

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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) -2.11 -1.54 -161.44 3 12 -2 186 378.209 5 ↓
Hi High (pH 8-9.5) -1.66 -3.74 -214.6 2 12 -3 189 377.201 5 ↓
Mid Mid (pH 6-8) -2.11 -2.7 -68.04 4 12 -1 183 379.217 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4R,5R)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-[2-(fluoromethy…

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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) -2.11 -2.21 -158 3 12 -2 186 378.209 5 ↓
Hi High (pH 8-9.5) -1.66 -4.42 -213.79 2 12 -3 189 377.201 5 ↓
Mid Mid (pH 6-8) -2.11 -3.37 -65.89 4 12 -1 183 379.217 5 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-5-[2-(fluoromethy…

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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) -2.11 -3.28 -156.84 3 12 -2 186 378.209 5 ↓
Hi High (pH 8-9.5) -1.66 -5.47 -210.26 2 12 -3 189 377.201 5 ↓
Mid Mid (pH 6-8) -2.11 -4.43 -64.15 4 12 -1 183 379.217 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5R)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-5-[2-(fluoromethy…

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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) -2.11 -3.09 -159.58 3 12 -2 186 378.209 5 ↓
Hi High (pH 8-9.5) -1.66 -5.28 -215.01 2 12 -3 189 377.201 5 ↓
Mid Mid (pH 6-8) -2.11 -4.25 -65.68 4 12 -1 183 379.217 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5S)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-3,4-dihydroxy-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) -1.71 -1.12 -160.33 3 12 -2 186 372.23 5 ↓
Hi High (pH 8-9.5) -1.25 -3.01 -219 2 12 -3 189 371.222 5 ↓
Mid Mid (pH 6-8) -1.71 -2.28 -67.11 4 12 -1 183 373.238 5 ↓

Analogs

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Popular Name: [(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-3,4-dihydroxy-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) -1.71 -1.78 -155.03 3 12 -2 186 372.23 5 ↓
Hi High (pH 8-9.5) -1.25 -3.68 -216.49 2 12 -3 189 371.222 5 ↓
Mid Mid (pH 6-8) -1.71 -2.94 -63.18 4 12 -1 183 373.238 5 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-3,4-dihydroxy-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) -1.71 -2.85 -155.35 3 12 -2 186 372.23 5 ↓
Hi High (pH 8-9.5) -1.25 -4.74 -214.63 2 12 -3 189 371.222 5 ↓
Mid Mid (pH 6-8) -1.71 -4 -62.58 4 12 -1 183 373.238 5 ↓

Analogs

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Popular Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-3,4-dihydroxy-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) -1.71 -2.68 -158.43 3 12 -2 186 372.23 5 ↓
Hi High (pH 8-9.5) -1.25 -4.57 -218.3 2 12 -3 189 371.222 5 ↓
Mid Mid (pH 6-8) -1.71 -3.83 -64.36 4 12 -1 183 373.238 5 ↓

Analogs

27888045
27888045
27888052
27888052

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Popular Name: [(2S,3S,4R,5S)-5-[2-(dihydroxymethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methy [(2S,3S,4R,5S)-5-[2-(dihydroxyme…

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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) -3.70 -6.97 -158.36 5 14 -2 226 392.217 5 ↓
Hi High (pH 8-9.5) -3.25 -8.98 -216.88 4 14 -3 229 391.209 5 ↓
Mid Mid (pH 6-8) -3.70 -8.12 -65.93 6 14 -1 223 393.225 5 ↓

Analogs

27888045
27888045
27888052
27888052

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4R,5R)-5-[2-(dihydroxymethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methy [(2S,3S,4R,5R)-5-[2-(dihydroxyme…

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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) -3.70 -7.64 -155.39 5 14 -2 226 392.217 5 ↓
Hi High (pH 8-9.5) -3.25 -9.66 -214.67 4 14 -3 229 391.209 5 ↓
Mid Mid (pH 6-8) -3.70 -8.79 -62.79 6 14 -1 223 393.225 5 ↓

Analogs

25762165
25762165
34558765
34558765
34558766
34558766
34558775
34558775
4418548
4418548

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Popular Name: [(2S,3S,5S)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3S,5S)-2-(hydroxymethyl)-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) 0.80 -6.28 -25.77 3 11 0 148 407.427 7 ↓

Analogs

34558765
34558765
34558766
34558766
34558775
34558775
4418548
4418548
8892169
8892169

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Popular Name: [(2S,3S,5R)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3S,5R)-2-(hydroxymethyl)-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) 0.80 -6.5 -25.77 3 11 0 148 407.427 7 ↓

Analogs

25762165
25762165
34558765
34558765
34558766
34558766
34558775
34558775
4418548
4418548

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Popular Name: [(2S,3R,5S)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3R,5S)-2-(hydroxymethyl)-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) 0.80 -6.38 -26.51 3 11 0 148 407.427 7 ↓

Analogs

39958534
39958534
39958535
39958535
39958536
39958536
39958537
39958537
49766701
49766701

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Popular Name: GTP GTP

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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) -4.53 -3.1 -374.45 5 19 -4 310 519.149 8 ↓
Mid Mid (pH 6-8) -4.53 -4.25 -237.21 6 19 -3 308 520.157 8 ↓

Analogs

8738349
8738349

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Popular Name: 8-(6-aminohexylamino)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin 8-(6-aminohexylamino)-9-[(2R,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) -1.29 -3.77 -65.16 8 11 1 173 383.429 9 ↓

Analogs

8738349
8738349

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Popular Name: 8-(6-aminohexylamino)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin 8-(6-aminohexylamino)-9-[(2S,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) -1.29 -3.92 -63.75 8 11 1 173 383.429 9 ↓

Analogs

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Popular Name: [(2R,3S,4R,5R)-5-(2-fluoro-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2-fluoro-6-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) -2.00 -2.8 -142.51 3 12 -2 186 364.182 4 ↓

Analogs

12503440
12503440

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Popular Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2R,3R,4R,5R)-5-(2-amino-6-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) -3.64 -4.47 -145.93 5 13 -2 212 361.207 4 ↓

Analogs

42923249
42923249
42923252
42923252
42923255
42923255
42923258
42923258

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Popular Name: 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanylmethyl)tetrahydrofuran-2-yl]-1H-purin-6-one 9-[(2R,3R,4S,5S)-3,4-dihydroxy-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) -1.29 -2.1 -24.13 4 9 0 133 328.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S,3R,4R,5S)-5-(2-amino-6-hydroxy-7-methyl-purin-7-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]m [[(2S,3R,4R,5S)-5-(2-amino-6-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IF4E-1-E Eukaryotic Translation Initiation Factor 4E (cluster #1 Of 1), Eukaryotic Eukaryotes 560 0.27 Binding ≤ 10μM
IF4E-1-E Eukaryotic Translation Initiation Factor 4E (cluster #1 Of 1), Eukaryotic Eukaryotes 1440 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IF4E_RABIT P29338 Eukaryotic Translation Initiation Factor 4E, Rabit 560 0.27 Binding ≤ 1μM
IF4E_RABIT P29338 Eukaryotic Translation Initiation Factor 4E, Rabit 560 0.27 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) -5.52 1.03 -327.67 5 18 -3 278 550.252 8 ↓
Hi High (pH 8-9.5) -5.41 -0.98 -362.39 4 18 -4 281 549.244 8 ↓
Hi High (pH 8-9.5) -5.41 -0.98 -363.07 4 18 -4 281 549.244 8 ↓

Analogs

8215530
8215530

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Popular Name: C03614; Inosine 5'-tetraphosphate C03614; Inosine 5'-tetraphosphate

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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) -4.92 -2.64 -502.09 3 21 -5 334 583.105 10 ↓
Hi High (pH 8-9.5) -4.72 -4.72 -579.28 2 21 -6 337 582.097 10 ↓
Mid Mid (pH 6-8) -4.92 -3.8 -351.79 4 21 -4 331 584.113 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]p 2-amino-9-[(2R,3S,4R,5R)-3,4-dih…

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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) -2.51 -0.34 -205.39 12 14 3 210 514.652 18 ↓
Hi High (pH 8-9.5) -2.51 -3.04 -60.13 10 14 1 201 512.636 18 ↓
Hi High (pH 8-9.5) -2.51 -1.68 -107.65 11 14 2 206 513.644 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-9-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]p 2-amino-9-[(2R,3S,4R,5S)-3,4-dih…

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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) -2.51 -0.77 -205.43 12 14 3 210 514.652 18 ↓
Hi High (pH 8-9.5) -2.51 -2.12 -107.81 11 14 2 206 513.644 18 ↓
Hi High (pH 8-9.5) -2.51 -3.48 -59.82 10 14 1 201 512.636 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]p 2-amino-9-[(2R,3S,4S,5R)-3,4-dih…

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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) -2.51 -2.02 -204.41 12 14 3 210 514.652 18 ↓
Hi High (pH 8-9.5) -2.51 -3.37 -106.76 11 14 2 206 513.644 18 ↓
Hi High (pH 8-9.5) -2.51 -4.72 -58.67 10 14 1 201 512.636 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[3-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]p 2-amino-9-[(2R,3S,4S,5S)-3,4-dih…

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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) -2.51 -2.5 -202.75 12 14 3 210 514.652 18 ↓
Hi High (pH 8-9.5) -2.51 -5.21 -57.18 10 14 1 201 512.636 18 ↓
Hi High (pH 8-9.5) -2.51 -3.85 -105.08 11 14 2 206 513.644 18 ↓

Analogs

4095873
4095873

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5R)-5-(2-amino-6-hydroxy-purin-9-yl)-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-hydroxy…

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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) -3.39 1.01 -348.5 3 15 -4 244 423.171 6 ↓
Mid Mid (pH 6-8) -3.39 -0.15 -220.97 4 15 -3 241 424.179 6 ↓
Mid Mid (pH 6-8) -3.39 -0.14 -225.3 4 15 -3 241 424.179 6 ↓

Analogs

3881603
3881603
4012914
4012914
4012915
4012915
4012916
4012916
9209378
9209378

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-8-bromo-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]hypoxanthine 2-amino-8-bromo-9-[(2S,3S,4R,5S)…

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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) -0.89 -13.19 -21.9 6 10 0 159 362.14 2 ↓

Analogs

9013130
9013130
9013131
9013131

Draw Identity 99% 90% 80% 70%

Popular Name: acetic-acid-[(2S,3S,4S,5S)-3,4-diacetoxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl-ester acetic-acid-[(2S,3S,4S,5S)-3,4-d…

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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) -0.66 7.16 -30.35 1 12 0 152 394.34 8 ↓
Hi High (pH 8-9.5) -0.21 5.06 -65.01 0 12 -1 155 393.332 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5R)-5-[2-(ethylamino)-6-keto-1H-purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl-phosphate [(2R,3S,5R)-5-[2-(ethylamino)-6-…

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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) -1.55 1.03 -149.36 3 12 -2 177 373.262 6 ↓
Mid Mid (pH 6-8) -1.55 -0.12 -57.73 4 12 -1 175 374.27 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-3,4-dihydroxy-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) -1.12 -1.46 -26.17 3 10 0 140 310.266 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-3,4-dihydroxy-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) -1.12 -1.1 -26.77 3 10 0 140 310.266 4 ↓

Analogs

8622351
8622351

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Popular Name: [(2R,3R,4R,5R)-4-acetoxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-3-yl] [(2R,3R,4R,5R)-4-acetoxy-2-(hydr…

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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 2.88 -27.01 2 11 0 146 352.303 6 ↓

Analogs

14555469
14555469
59207152
59207152
5783633
5783633

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one 9-[(2R,3S,4S,5S)-3,4-dihydroxy-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) -0.81 -3.39 -25.53 3 9 0 123 282.256 2 ↓

Analogs

59207152
59207152
14555467
14555467
5783633
5783633

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-purin-6-one 9-[(2S,3S,4S,5S)-3,4-dihydroxy-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) -0.81 -3.63 -25.02 3 9 0 123 282.256 2 ↓

Analogs

5200353
5200353
12493443
12493443
12660579
12660579
16382933
16382933
402859
402859

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Popular Name: 2'-deoxyinosine 2'-deoxyinosine

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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 -2.05 -22.92 3 8 0 113 252.23 2 ↓
Hi High (pH 8-9.5) -1.40 -4.1 -55.31 2 8 -1 116 251.222 2 ↓

Analogs

12493443
12493443
12660579
12660579
16382933
16382933
31542954
31542954
5200349
5200349

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Popular Name: 2'-deoxyinosine 2'-deoxyinosine

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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 -2.05 -22.97 3 8 0 113 252.23 2 ↓
Hi High (pH 8-9.5) -1.40 -4.12 -56.16 2 8 -1 116 251.222 2 ↓

Analogs

34574459
34574459

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Popular Name: 2-(hexylamino)-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-ol 2-(hexylamino)-9-[(2S,4S,5S)-4-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2600 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITH_HHV1S P06479 Thymidine Kinase, Hhv1s 2000 0.32 Functional ≤ 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) 1.19 2.4 -19.55 4 9 0 125 351.407 8 ↓

Analogs

34574459
34574459

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hexylamino)-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-ol 2-(hexylamino)-9-[(2R,4S,5S)-4-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2600 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITH_HHV1S P06479 Thymidine Kinase, Hhv1s 2000 0.32 Functional ≤ 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) 1.19 2.4 -19.68 4 9 0 125 351.407 8 ↓

Parameters Provided:

ring.id = 4480
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 = 4480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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