UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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-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: 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

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: 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 ↓

Analogs

1531008
1531008

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Popular Name: guluronicacid guluronicacid

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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 -6.69 -51.79 4 7 -1 138 193.131 5 ↓

Analogs

901090
901090
1531008
1531008

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Popular Name: D-GLUCURONIC ACID D-GLUCURONIC 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) -2.76 -5.11 -50.41 4 7 -1 138 193.131 5 ↓

Analogs

1531008
1531008

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Popular Name: 5-Keto-D-gluconic acid, hemicalcium salt 5-Keto-D-gluconic acid, hemicalc…

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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) -2.76 -6.33 -50.29 4 7 -1 138 193.131 5 ↓

Analogs

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Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -9.7 -50.49 5 7 -1 141 195.147 5 ↓

Analogs

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Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -10.1 -50.89 5 7 -1 141 195.147 5 ↓

Analogs

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Popular Name: Gluconic acid Gluconic 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) -3.22 -9.67 -50.18 5 7 -1 141 195.147 5 ↓

Analogs

3940374
3940374
5178399
5178399
5783661
5783661

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Popular Name: D-Mannonate D-Mannonate

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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) -3.22 -8.83 -49.26 5 7 -1 141 195.147 5 ↓

Analogs

3940374
3940374
5178399
5178399
5783661
5783661
8551134
8551134
8551223
8551223

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Popular Name: "Sodium gluconate, 98%" "Sodium gluconate, 98%"

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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) -3.22 -8.61 -51.8 5 7 -1 141 195.147 5 ↓

Analogs

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Popular Name: Galactonic acid Galactonic 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) -3.22 -10.91 -51.51 5 7 -1 141 195.147 5 ↓

Analogs

3940374
3940374
5178399
5178399
5783661
5783661
8551134
8551134
8551223
8551223

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Popular Name: Gluconic Acid Gluconic 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) -3.22 -7.71 -49.91 5 7 -1 141 195.147 5 ↓

Analogs

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Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -10.81 -50.68 5 7 -1 141 195.147 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -9.67 -50.2 5 7 -1 141 195.147 5 ↓

Analogs

901090
901090
1531008
1531008

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Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -10.1 -50.89 5 7 -1 141 195.147 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Iron(II) gluconate dihydrate, 94% Iron(II) gluconate dihydrate, 94%

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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) -3.22 -9.7 -50.48 5 7 -1 141 195.147 5 ↓

Analogs

8551175
8551175
8551176
8551176

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Popular Name: D-arabinonate D-arabinonate

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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 -8.04 -47.2 4 6 -1 121 165.121 4 ↓

Analogs

8551175
8551175
8551176
8551176

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Popular Name: QB-8409 QB-8409

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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 -8.37 -47.16 4 6 -1 121 165.121 4 ↓

Analogs

8551175
8551175
8551176
8551176

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Popular Name: L-xylonate L-xylonate

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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 -7.74 -47.92 4 6 -1 121 165.121 4 ↓

Analogs

8551175
8551175
8551176
8551176

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Popular Name: D-arabinonate D-arabinonate

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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 -8.87 -47.87 4 6 -1 121 165.121 4 ↓

Analogs

8551175
8551175

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Popular Name: L-arabinonate L-arabinonate

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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 -8.87 -47.88 4 6 -1 121 165.121 4 ↓

Analogs

8551176
8551176
895289
895289
895290
895290

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Popular Name: D-xylonate D-xylonate

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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 -7.74 -47.93 4 6 -1 121 165.121 4 ↓

Analogs

8551175
8551175
8551176
8551176

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Popular Name: D-ribonic acid D-ribonic 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) -2.79 -8.04 -47.23 4 6 -1 121 165.121 4 ↓

Analogs

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Popular Name: Mucic acid Mucic 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) -3.34 -4.4 -97.37 4 8 -2 161 208.122 5 ↓

Analogs

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Popular Name: Mucic acid Mucic 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) -3.34 -4.07 -97.65 4 8 -2 161 208.122 5 ↓

Analogs

3940374
3940374
5178399
5178399
5783661
5783661
8551134
8551134
8551223
8551223

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Popular Name: Mucic acid Mucic 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) -3.34 -2.51 -97.84 4 8 -2 161 208.122 5 ↓

Analogs

1531008
1531008

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Popular Name: Glucaric acid Glucaric 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) -3.34 -7.36 -99.81 4 8 -2 161 208.122 5 ↓

Analogs

901090
901090
1531008
1531008

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Popular Name: L-idarate L-idarate

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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 -6.67 -100.54 4 8 -2 161 208.122 5 ↓

Analogs

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Popular Name: Galactaric acid Galactaric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-2-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 530 0.63 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 530 0.63 Binding ≤ 10μM
ACHA7-4-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 5770 0.52 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 530 0.63 Binding ≤ 10μM
ACHB4-7-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #7 Of 7), Eukaryotic Eukaryotes 24 0.76 Binding ≤ 10μM
Q8BGP7-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 530 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 530 0.63 Binding ≤ 1μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 30 0.75 Binding ≤ 1μM
ACHA6_MOUSE Q9R0W9 Neuronal Acetylcholine Receptor Subunit Alpha-6, Mouse 340 0.65 Binding ≤ 1μM
ACHB3_MOUSE Q8BMN3 Neuronal Acetylcholine Receptor Subunit Beta-3, Mouse 530 0.63 Binding ≤ 1μM
ACHB4_MOUSE Q8R493 Neuronal Acetylcholine Receptor Subunit Beta-4, Mouse 30 0.75 Binding ≤ 1μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 1200 0.59 Binding ≤ 10μM
ACHA7_MOUSE P49582 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Mouse 5770 0.52 Binding ≤ 10μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 1200 0.59 Binding ≤ 10μM
ACHA6_MOUSE Q9R0W9 Neuronal Acetylcholine Receptor Subunit Alpha-6, Mouse 1200 0.59 Binding ≤ 10μM
ACHB3_MOUSE Q8BMN3 Neuronal Acetylcholine Receptor Subunit Beta-3, Mouse 1200 0.59 Binding ≤ 10μM
ACHB4_MOUSE Q8R493 Neuronal Acetylcholine Receptor Subunit Beta-4, Mouse 30 0.75 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) -3.34 -8.52 -100.41 4 8 -2 161 208.122 5 ↓

Analogs

901090
901090
1531008
1531008

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Popular Name: alaric acid alaric 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) -3.34 -3.44 -97.28 4 8 -2 161 208.122 5 ↓

Analogs

901090
901090
1531008
1531008

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Popular Name: L-talarate L-talarate

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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 -7.69 -99.91 4 8 -2 161 208.122 5 ↓

Analogs

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Popular Name: QA-7325 QA-7325

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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 -5.32 -99.81 4 8 -2 161 208.122 5 ↓

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page.num = 1
catalog.name = efidipep
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'efidipep' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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