UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,3,4,5-tetrahydroxypentanehydroxamic 2,3,4,5-tetrahydroxypentanehydro…

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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) -3.25 -10.91 -18.36 6 7 0 130 181.144 4 ↓
Hi High (pH 8-9.5) -3.25 -10.34 -56.17 5 7 -1 133 180.136 4 ↓

Analogs

1531008
1531008

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Popular Name: (2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid (2S,3S,4S,5R)-2,3,4,5-Tetrahydro…

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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) -2.77 -5.54 -49.93 4 7 -1 138 193.131 5 ↓
Ref Reference (pH 7) -2.77 -5.47 -49.2 4 7 -1 138 193.131 5 ↓
Ref Reference (pH 7) -2.77 -4.49 -49.62 4 7 -1 138 193.131 5 ↓

Analogs

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Popular Name: N-Succinyl-L-tyrosine N-Succinyl-L-tyrosine

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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) -1.69 4.02 -105.88 2 7 -2 130 279.248 7 ↓
Lo Low (pH 4.5-6) -1.69 2.04 -53.42 3 7 -1 127 280.256 7 ↓

Analogs

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Popular Name: 4-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic 4-[[(1S)-2-hydroxy-1-(hydroxymet…

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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) -3.65 -0.3 -107.08 2 7 -2 130 203.15 6 ↓
Lo Low (pH 4.5-6) -3.65 -2.27 -54.62 3 7 -1 127 204.158 6 ↓

Analogs

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Popular Name: 4-[[(1R)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic 4-[[(1R)-2-hydroxy-1-(hydroxymet…

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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) -3.65 -0.31 -107.15 2 7 -2 130 203.15 6 ↓
Lo Low (pH 4.5-6) -3.65 -2.29 -55.13 3 7 -1 127 204.158 6 ↓

Analogs

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Popular Name: (2R)-2-[(4-hydroxy-4-oxo-butanoyl)amino]butanedioic (2R)-2-[(4-hydroxy-4-oxo-butanoy…

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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) -3.50 3.88 -177.18 1 8 -3 149 230.152 7 ↓
Lo Low (pH 4.5-6) -3.50 1.96 -105.26 2 8 -2 147 231.16 7 ↓
Lo Low (pH 4.5-6) -3.50 -0.01 -51.46 3 8 -1 144 232.168 7 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoic (2S)-4-amino-2-[(4-hydroxy-4-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) -2.79 0.05 -109.82 3 8 -2 152 230.176 7 ↓
Lo Low (pH 4.5-6) -2.79 -1.93 -55.13 4 8 -1 150 231.184 7 ↓

Analogs

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Popular Name: (2R)-4-amino-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoic (2R)-4-amino-2-[(4-hydroxy-4-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) -2.79 0.1 -109.59 3 8 -2 152 230.176 7 ↓
Lo Low (pH 4.5-6) -2.79 -1.87 -54.61 4 8 -1 150 231.184 7 ↓

Analogs

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Popular Name: N-ForMyl-L-histidine N-ForMyl-L-histidine

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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
Mid Mid (pH 6-8) -2.71 2.08 -61.33 2 6 -1 98 182.159 4 ↓

Analogs

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Popular Name: N2-formyl-L-arginine N2-formyl-L-arginine

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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) -3.34 0.95 -67.89 6 7 0 133 202.214 7 ↓

Analogs

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Popular Name: N2-formyl-L-arginine N2-formyl-L-arginine

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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) -3.34 1 -67.36 6 7 0 133 202.214 7 ↓

Analogs

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Popular Name: CPD-9013; formiminoalanine CPD-9013; formiminoalanine

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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) -2.17 1.87 -45.42 3 4 0 78 116.12 3 ↓

Analogs

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Popular Name: N-Acetyl-L-histidine Monohydrate N-Acetyl-L-histidine Monohydrate

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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) -2.21 0.16 -65.58 3 6 0 103 197.194 4 ↓
Mid Mid (pH 6-8) -2.73 2.82 -62.13 2 6 -1 98 196.186 4 ↓
Lo Low (pH 4.5-6) -2.21 1.7 -82.21 4 6 1 104 198.202 4 ↓

Analogs

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Popular Name: (2S,3S)-2-[[(2R)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-butanoic (2S,3S)-2-[[(2R)-2-amino-3-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) -3.09 -1.36 -67 5 6 0 117 218.253 5 ↓
Hi High (pH 8-9.5) -3.09 -1.07 -58.71 4 6 -1 115 217.245 5 ↓

Analogs

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Popular Name: Tyr-His Tyr-His

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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) -2.58 1.83 -66.97 6 8 0 146 318.333 7 ↓
Mid Mid (pH 6-8) -2.58 2.07 -66.09 6 8 0 145 318.333 7 ↓
Mid Mid (pH 6-8) -2.58 1.55 -62.66 5 8 -1 144 317.325 7 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[[(2S)-2-amino-3-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) -4.43 -3.46 -63.86 6 8 0 146 242.235 6 ↓
Hi High (pH 8-9.5) -4.43 -2.76 -58.98 5 8 -1 144 241.227 6 ↓
Hi High (pH 8-9.5) -4.43 -2.6 -50.5 5 8 -1 144 241.227 6 ↓

Analogs

44625375
44625375
44625378
44625378
44625381
44625381

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Popular Name: (2R)-2-[[(2R,3R)-2-amino-3-methyl-pentanoyl]amino]-3-methyl-butanoic (2R)-2-[[(2R,3R)-2-amino-3-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) -1.20 3.54 -68.07 4 5 0 97 230.308 6 ↓
Hi High (pH 8-9.5) -1.20 3.05 -49.96 3 5 -1 95 229.3 6 ↓

Analogs

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Popular Name: (2R)-2-[[(2S,3R)-2-amino-3-methyl-pentanoyl]amino]butanedioic (2R)-2-[[(2S,3R)-2-amino-3-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) -2.80 2.6 -101.26 4 7 -1 137 245.255 7 ↓
Hi High (pH 8-9.5) -2.80 2.28 -113.07 3 7 -2 135 244.247 7 ↓
Lo Low (pH 4.5-6) -2.80 0.62 -58.92 5 7 0 134 246.263 7 ↓

Analogs

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Popular Name: H-d-ile-asp-oh H-d-ile-asp-oh

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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) -2.80 2.88 -100.96 4 7 -1 137 245.255 7 ↓
Hi High (pH 8-9.5) -2.80 2.61 -107.79 3 7 -2 135 244.247 7 ↓
Lo Low (pH 4.5-6) -2.80 0.89 -59.39 5 7 0 134 246.263 7 ↓

Analogs

13219479
13219479

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Popular Name: His-His His-His

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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) -3.88 2.66 -101.42 7 9 1 155 293.307 7 ↓
Hi High (pH 8-9.5) -3.88 1.89 -63 5 9 -1 153 291.291 7 ↓
Mid Mid (pH 6-8) -3.88 2.18 -62.13 6 9 0 154 292.299 7 ↓

Analogs

38200491
38200491

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Popular Name: (2R)-2-[[(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoic (2R)-2-[[(2R)-2-amino-3-(1H-imid…

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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) -3.88 2.76 -101.6 7 9 1 155 293.307 7 ↓
Hi High (pH 8-9.5) -3.88 2.36 -55.69 5 9 -1 153 291.291 7 ↓
Hi High (pH 8-9.5) -3.88 1.93 -52.41 5 9 -1 153 291.291 7 ↓

Analogs

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Popular Name: Histidinyl-Isoleucine Histidinyl-Isoleucine

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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) -2.28 3.6 -56.53 5 7 0 126 268.317 7 ↓
Hi High (pH 8-9.5) -2.28 2.65 -56.29 4 7 -1 124 267.309 7 ↓
Mid Mid (pH 6-8) -2.28 3.52 -115.12 6 7 1 127 269.325 7 ↓

Analogs

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Popular Name: (4S)-4-amino-5-[[(1S,2S)-1-carboxy-2-hydroxy-propyl]amino]-5-oxo-pentanoic (4S)-4-amino-5-[[(1S,2S)-1-carbo…

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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) -4.35 -1.38 -99.25 5 8 -1 157 247.227 7 ↓
Hi High (pH 8-9.5) -4.35 -1.77 -107.64 4 8 -2 156 246.219 7 ↓

Analogs

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Popular Name: Glutamyl-Threonine Glutamyl-Threonine

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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) -4.35 -1.38 -83.56 5 8 -1 157 247.227 7 ↓
Hi High (pH 8-9.5) -4.35 -1.73 -96.27 4 8 -2 156 246.219 7 ↓

Analogs

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Popular Name: Glutamyl-Threonine Glutamyl-Threonine

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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) -4.35 -1.44 -98.51 5 8 -1 157 247.227 7 ↓
Hi High (pH 8-9.5) -4.35 -1.68 -107.97 4 8 -2 156 246.219 7 ↓

Analogs

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Popular Name: (2S,3R)-2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-pentanoic (2S,3R)-2-[[(2S)-2-amino-5-hydro…

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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) -2.53 3.2 -103.87 4 7 -1 137 259.282 8 ↓
Hi High (pH 8-9.5) -2.53 2.9 -113.36 3 7 -2 135 258.274 8 ↓

Analogs

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Popular Name: Glutamyl-Isoleucine Glutamyl-Isoleucine

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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) -2.53 3.2 -85.85 4 7 -1 137 259.282 8 ↓
Hi High (pH 8-9.5) -2.53 2.87 -102.38 3 7 -2 135 258.274 8 ↓

Analogs

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Popular Name: Glutamyl-Isoleucine Glutamyl-Isoleucine

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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) -2.53 2.97 -104.75 4 7 -1 137 259.282 8 ↓
Hi High (pH 8-9.5) -2.53 2.64 -113.93 3 7 -2 135 258.274 8 ↓

Analogs

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Popular Name: Aspartyl-Threonine Aspartyl-Threonine

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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 -2.01 -70.5 5 8 -1 157 233.2 6 ↓
Mid Mid (pH 6-8) -4.53 -2.33 -104.44 4 8 -2 156 232.192 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aspartyl-Threonine Aspartyl-Threonine

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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 -1.4 -76.52 5 8 -1 157 233.2 6 ↓
Mid Mid (pH 6-8) -4.53 -1.73 -105.6 4 8 -2 156 232.192 6 ↓

Analogs

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Popular Name: (2S,3R)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-pentanoic (2S,3R)-2-[[(2S)-2-amino-4-hydro…

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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) -2.80 2.45 -72.99 4 7 -1 137 245.255 7 ↓
Mid Mid (pH 6-8) -2.80 2.15 -105.39 3 7 -2 135 244.247 7 ↓
Lo Low (pH 4.5-6) -2.80 0.44 -60.3 5 7 0 134 246.263 7 ↓

Analogs

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Popular Name: Aspartyl-Isoleucine Aspartyl-Isoleucine

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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) -2.80 2.45 -66.07 4 7 -1 137 245.255 7 ↓
Mid Mid (pH 6-8) -2.80 2.14 -100.62 3 7 -2 135 244.247 7 ↓
Lo Low (pH 4.5-6) -2.80 0.44 -60.14 5 7 0 134 246.263 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aspartyl-Isoleucine Aspartyl-Isoleucine

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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) -2.80 2.27 -71.95 4 7 -1 137 245.255 7 ↓
Mid Mid (pH 6-8) -2.80 1.9 -102.69 3 7 -2 135 244.247 7 ↓
Lo Low (pH 4.5-6) -2.80 0.28 -58.99 5 7 0 134 246.263 7 ↓

Analogs

34349841
34349841

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Popular Name: Asp-His Asp-His

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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) -4.33 -0.13 -84.46 5 9 -1 166 269.237 7 ↓
Hi High (pH 8-9.5) -4.33 1.41 -103.59 4 9 -2 164 268.229 7 ↓
Hi High (pH 8-9.5) -4.33 1.37 -113.69 4 9 -2 164 268.229 7 ↓

Analogs

13545026
13545026

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Popular Name: Aspartyl-Histidine Aspartyl-Histidine

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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) -4.33 1.79 -66.1 5 9 -1 166 269.237 7 ↓
Hi High (pH 8-9.5) -4.33 1.42 -104.36 4 9 -2 164 268.229 7 ↓
Hi High (pH 8-9.5) -4.33 1.35 -108.31 4 9 -2 164 268.229 7 ↓

Analogs

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Popular Name: 2-Phosphoglyceric acid 2-Phosphoglyceric acid

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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) -2.38 -1.39 -227.43 1 7 -3 133 183.032 4 ↓
Mid Mid (pH 6-8) -2.38 -2.53 -113.57 2 7 -2 130 184.04 4 ↓

Analogs

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Popular Name: 2-Phosphoglyceric Acid 2-Phosphoglyceric Acid

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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) -2.38 -1.38 -227.49 1 7 -3 133 183.032 4 ↓
Mid Mid (pH 6-8) -2.38 -2.53 -114.1 2 7 -2 130 184.04 4 ↓

Analogs

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Popular Name: Cyclohexanamine 2-(phosphonooxy)acrylate Cyclohexanamine 2-(phosphonooxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PEPD-1-E Xaa-Pro Dipeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 1.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 Binding ≤ 1μM
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 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) -0.80 1.7 -214.18 0 6 -3 113 165.017 3 ↓
Mid Mid (pH 6-8) -0.80 0.53 -102.67 1 6 -2 110 166.025 3 ↓

Analogs

1532655
1532655

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Popular Name: 2-Ketoglutaric acid 2-Ketoglutaric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGLN1-2-E Egl Nine Homolog 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 1000 0.84 Binding ≤ 1μM
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 1000 0.84 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) -1.48 4.22 -95.01 0 5 -2 97 144.082 4 ↓

Analogs

2579857
2579857

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Popular Name: 2-Succinylbenzoate 2-Succinylbenzoate

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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) 0.77 0.99 -119.22 0 5 -2 97 220.18 5 ↓

Analogs

1558385
1558385

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Popular Name: cis,trans-muconate cis,trans-muconate

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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) -0.16 2.58 -112.43 0 4 -2 80 140.094 3 ↓
Lo Low (pH 4.5-6) -0.16 1.48 -55.15 1 4 -1 77 141.102 3 ↓

Analogs

13509058
13509058
13509337
13509337
1558385
1558385

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Popular Name: cis,cis-Muconic acid cis,cis-Muconic acid

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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) -0.16 2.31 -98.66 0 4 -2 80 140.094 3 ↓

Analogs

4654603
4654603
13525413
13525413
3860287
3860287

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Popular Name: Mesaconic acid Mesaconic acid

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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) -0.13 1.99 -100.65 0 4 -2 80 128.083 2 ↓

Analogs

4501410
4501410

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Popular Name: Citraconic acid Citraconic acid

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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) -0.13 2.55 -127.37 0 4 -2 80 128.083 2 ↓

Analogs

164392
164392

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Popular Name: (S)-(+)-Mandelic acid (S)-(+)-Mandelic acid

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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 3.51 -45.3 1 3 -1 60 151.141 2 ↓

Analogs

36
36

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Popular Name: DL-Mandelic acid DL-Mandelic acid

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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 3.53 -45.2 1 3 -1 60 151.141 2 ↓

Analogs

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Popular Name: 2-Amino-3-methylsuccinic acid 2-Amino-3-methylsuccinic acid

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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) -3.04 -2.25 -55.9 3 5 -1 107 146.122 3 ↓

Analogs

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Popular Name: 2-Amino-3-methylsuccinic acid 2-Amino-3-methylsuccinic acid

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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) -3.04 -2.29 -54.31 3 5 -1 107 146.122 3 ↓

Analogs

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Popular Name: 2-Amino-3-methylsuccinic acid 2-Amino-3-methylsuccinic acid

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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) -3.04 -2.29 -54.28 3 5 -1 107 146.122 3 ↓

Analogs

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Popular Name: 2-Amino-3-methylsuccinic acid 2-Amino-3-methylsuccinic acid

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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) -3.04 -2.27 -58.17 3 5 -1 107 146.122 3 ↓

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