UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3830982
3830982

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Popular Name: MELIBIOSE MELIBIOSE

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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) -4.30 -16.36 -11.21 8 11 0 190 342.297 4 ↓

Analogs

3830982
3830982

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Popular Name: melibiose melibiose

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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) -4.30 -16.23 -12.24 8 11 0 190 342.297 4 ↓

Analogs

3830982
3830982

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Popular Name: cellobiose cellobiose

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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) -3.43 -19.94 -10.57 8 11 0 189 342.297 4 ↓

Analogs

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Popular Name: Allantoin Allantoin

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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) -2.03 -7.26 -11.05 5 7 0 113 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -13.65 -13.6 5 7 0 120 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -12.06 -35.62 6 7 1 122 159.125 1 ↓

Analogs

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Popular Name: Allantoin Allantoin

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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) -2.03 -7.26 -11.03 5 7 0 113 158.117 1 ↓
Hi High (pH 8-9.5) -2.78 -12.09 -35.58 6 7 1 122 159.125 1 ↓
Hi High (pH 8-9.5) -2.78 -13.67 -13.57 5 7 0 120 158.117 1 ↓

Analogs

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Popular Name: Xylitol Xylitol

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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) -2.67 -8.82 -10.23 5 5 0 101 152.146 4 ↓

Analogs

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Popular Name: D-ARABINITOL D-ARABINITOL

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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) -2.67 -10.72 -10.62 5 5 0 101 152.146 4 ↓

Analogs

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Popular Name: Ribitol Ribitol

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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) -2.67 -10.72 -10.62 5 5 0 101 152.146 4 ↓

Analogs

3814431
3814431
3849834
3849834

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Popular Name: Coprostanol Coprostanol

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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) 7.80 12.6 -1.16 1 1 0 20 388.68 5 ↓

Analogs

4095647
4095647
4095649
4095649
8552145
8552145
33985865
33985865

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Popular Name: D-RIBULOSE D-RIBULOSE

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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) -3.07 -7.94 -13.21 4 5 0 97 150.13 4 ↓

Analogs

32208172
32208172

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Popular Name: Indole Indole

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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) 2.16 4.53 -5.07 1 1 0 16 117.151 0 ↓

Analogs

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Popular Name: D-Mannitol D-Mannitol

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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 -13.27 -11.12 6 6 0 121 182.172 5 ↓

Analogs

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Popular Name: n-Propyl alcohol n-Propyl alcohol

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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 -1.43 -2.49 1 1 0 20 60.096 1 ↓

Analogs

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Popular Name: L-Rhamnose monohydrate L-Rhamnose 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) -1.64 -9.41 -9.21 4 5 0 90 164.157 0 ↓

Analogs

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Popular Name: L-Rhamnose L-Rhamnose

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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) -1.63 -7.05 -8.99 4 5 0 90 164.157 0 ↓

Analogs

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Popular Name: Tetraisopropoxytitanium(IV) Tetraisopropoxytitanium(IV)

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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) 0.42 -0.42 -2.06 1 1 0 20 60.096 0 ↓

Analogs

3814431
3814431
3849834
3849834

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Popular Name: Dihydrocholesterol Dihydrocholesterol

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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) 7.80 12.64 -1.37 1 1 0 20 388.68 5 ↓

Analogs

4217475
4217475
4556538
4556538
4556539
4556539
4556540
4556540
4556541
4556541

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Popular Name: trehalose trehalose

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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 -17.37 -10.5 8 11 0 189 342.297 4 ↓

Analogs

4787862
4787862
4787865
4787865
4787868
4787868
4787871
4787871
895331
895331

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Popular Name: N-Acetyl-D-mannosamine N-Acetyl-D-mannosamine

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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) -3.08 -8.84 -14.51 5 7 0 119 221.209 2 ↓

Analogs

4097154
4097154
4097155
4097155
4228313
4228313
1532739
1532739

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Popular Name: L-sorbose L-sorbose

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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) -2.78 -11.75 -7.84 5 6 0 110 180.156 1 ↓

Analogs

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Popular Name: acetone acetone

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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) 0.23 2 -5.31 0 1 0 17 58.08 0 ↓
Lo Low (pH 4.5-6) 0.23 -3.7 -111.51 0 1 -2 17 58.08 0 ↓

Analogs

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Popular Name: p-Cresol p-Cresol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.81970086 1.53 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.81970086 1.53 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) 1.91 2.31 -3.68 1 1 0 20 108.14 0 ↓

Analogs

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Popular Name: m-Cresol m-Cresol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 45.708819 1.28 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 45.708819 1.28 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) 1.88 2.31 -3.76 1 1 0 20 108.14 0 ↓

Analogs

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Popular Name: o-Cresol o-Cresol

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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) 2.33 2.39 -3.69 1 1 0 20 108.14 0 ↓

Analogs

4097702
4097702

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Popular Name: Zeaxanthin Zeaxanthin

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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) 9.39 19.02 -6.3 2 2 0 40 568.886 10 ↓

Analogs

39050709
39050709

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Popular Name: N-methylnicotinamide N-methylnicotinamide

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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) -0.11 1.02 -8.71 1 3 0 42 136.154 1 ↓

Analogs

901616
901616

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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) -0.22 -2.83 -3.49 2 2 0 40 90.122 1 ↓

Analogs

12405152
12405152

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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) -0.22 -2.22 -3.06 2 2 0 40 90.122 1 ↓

Analogs

12405152
12405152

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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) -0.22 -2.54 -4.83 2 2 0 40 90.122 1 ↓

Analogs

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Popular Name: 3-hydroxypropanal 3-hydroxypropanal

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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) -0.23 -1.38 -7.52 1 2 0 37 74.079 2 ↓

Analogs

394228
394228
968209
968209
1041202
1041202
2111830
2111830

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Popular Name: 5beta-androstane-3,17-dione 5beta-androstane-3,17-dione

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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) 3.24 2.17 -8.93 0 2 0 34 288.431 0 ↓

Analogs

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Popular Name: 1-Butanol 1-Butanol

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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 0.35 -2.45 1 1 0 20 74.123 2 ↓

Analogs

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Popular Name: Dimethyl sulfone Dimethyl sulfone

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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) -0.29 -1.22 -12.1 0 2 0 34 94.135 0 ↓

Analogs

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Popular Name: 2-Methyl-1-propanol 2-Methyl-1-propanol

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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 0.26 -2.35 1 1 0 20 74.123 1 ↓

Analogs

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Popular Name: 3-Methyl-1-butanol 3-Methyl-1-butanol

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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 0.86 -2.37 1 1 0 20 88.15 2 ↓

Analogs

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Popular Name: 3-Indoleacetonitrile 3-Indoleacetonitrile

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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) 2.05 1.72 -10.43 1 2 0 40 156.188 1 ↓

Analogs

4095647
4095647
4095649
4095649

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Popular Name: L-Rhamnulose L-Rhamnulose

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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) -2.49 -4.23 -12.76 4 5 0 98 164.157 4 ↓
Hi High (pH 8-9.5) -2.49 -3.8 -54.71 3 5 -1 101 163.149 4 ↓

Analogs

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Popular Name: 2-Methylerythritol 2-Methylerythritol

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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) -1.79 -8.54 -7.3 4 4 0 80 136.147 3 ↓

Analogs

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Popular Name: 2-Methylerythritol 2-Methylerythritol

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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) -1.79 -7.23 -7.33 4 4 0 81 136.147 3 ↓

Analogs

3954528
3954528
4090206
4090206
4095659
4095659
4095660
4095660
4097150
4097150

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Popular Name: L-GULOSE L-GULOSE

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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) -2.64 -11.46 -8.8 5 6 0 110 180.156 1 ↓

Analogs

3954528
3954528
4090206
4090206
4095659
4095659
4095660
4095660
4097150
4097150

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Popular Name: L-Gulose L-Gulose

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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) -2.64 -12.2 -8.95 5 6 0 110 180.156 1 ↓

Analogs

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Popular Name: DiMethyl Trisulfide DiMethyl Trisulfide

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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) 1.84 6.22 -2.47 0 0 0 0 126.271 2 ↓

Analogs

6091898
6091898
35784406
35784406
35784410
35784410

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Popular Name: LS-70520 LS-70520

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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) 0.00 -1.63 -15.95 2 4 0 66 208.213 2 ↓

Analogs

35784406
35784406
35784410
35784410
6091886
6091886

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Popular Name: LS-70520 LS-70520

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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) 0.00 -1.61 -13.97 2 4 0 66 208.213 2 ↓

Analogs

3650249
3650249
8552145
8552145

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Popular Name: D-(-)-Arabinose D-(-)-Arabinose

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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) -2.22 -7.48 -11.99 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -7.36 -11.73 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -5.76 -11.37 4 5 0 98 150.13 4 ↓

Analogs

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Popular Name: Allyl methyl sulfide Allyl methyl sulfide

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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) 1.48 3.91 -1.9 0 0 0 0 88.175 2 ↓

Analogs

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Popular Name: 4-Hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 900 0.77 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1020 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 900 0.77 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1020 0.76 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 900 0.77 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) 0.88 2.07 -47.22 1 3 -1 60 151.141 2 ↓

Analogs

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Popular Name: Butyric acid Butyric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 1.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 9000 1.18 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) 1.00 3.61 -43.26 0 2 -1 40 87.098 2 ↓

Analogs

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Popular Name: acetic acid acetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FYN-5-E Tyrosine-protein Kinase FYN (cluster #5 Of 5), Eukaryotic Eukaryotes 900 2.12 Binding ≤ 10μM
LCK-4-E Tyrosine-protein Kinase LCK (cluster #4 Of 4), Eukaryotic Eukaryotes 640 2.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 900 2.12 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 640 2.17 Binding ≤ 1μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 900 2.12 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1300 2.06 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) -0.23 1.16 -44.05 0 2 -1 40 59.044 0 ↓

Analogs

39294163
39294163
39294165
39294165

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Popular Name: Piperidine-2-carboxylic acid Piperidine-2-carboxylic 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) -1.22 -1.32 -38.28 2 3 0 56 129.159 1 ↓

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