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

3201876
3201876
3201878
3201878
3830179
3830179
3978047
3978047
3978049
3978049

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Popular Name: Adenosine Adenosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.48 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.48 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6000 0.38 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 700 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.59 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 30 0.55 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 37 0.55 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 100 0.52 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.59 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 30 0.55 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 37 0.55 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 100 0.52 Binding ≤ 10μM
ADK_TOXGO Q9TVW2 Adenosine Kinase, Toxgo 8900 0.37 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 310 0.48 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 150 0.50 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 700 0.45 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1040 0.44 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 150 0.50 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 0.12 0.73 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 700 0.45 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 5940 0.39 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) -0.85 -4.39 -15.03 5 9 0 140 267.245 2 ↓

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: Choline chloride Choline chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 3 1.70 Binding ≤ 10μM
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 1.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 1μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 10μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 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) -4.24 2.42 -27.92 1 2 1 20 104.173 2 ↓

Analogs

1532561
1532561
1532575
1532575
1532669
1532669
3581409
3581409
3831611
3831611

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Popular Name: D-Xylose D-Xylose

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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 -8.45 -7.82 4 5 0 90 150.13 0 ↓

Analogs

1532561
1532561
1532575
1532575
1532669
1532669
3581409
3581409
3831611
3831611

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Popular Name: D-Xylose D-Xylose

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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 -8.33 -8.99 4 5 0 90 150.13 0 ↓

Analogs

3978745
3978745
9214234
9214234
9214236
9214236
15958242
15958242
39105
39105

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Popular Name: 2'-Deoxyadenosine monohydrate 2'-Deoxyadenosine 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) -0.90 -2.3 -11.96 4 8 0 119 251.246 2 ↓

Analogs

1532640
1532640

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Popular Name: Galactitol Galactitol

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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 -12.44 -11.19 6 6 0 121 182.172 5 ↓

Analogs

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Popular Name: BETA-D-GLUCOSE BETA-D-GLUCOSE

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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 -10.7 -6.85 5 6 0 110 180.156 1 ↓

Analogs

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Popular Name: D-Glucose D-Glucose

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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 -10.59 -8.3 5 6 0 110 180.156 1 ↓

Analogs

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Popular Name: Glycerol Glycerol

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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) -1.60 -6.46 -8.71 3 3 0 61 92.094 2 ↓

Analogs

1529206
1529206
1532520
1532520
1532549
1532549
1532557
1532557
1532676
1532676

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Popular Name: D-Galactose D-Galactose

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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 -10.01 -7.85 5 6 0 110 180.156 1 ↓

Analogs

3881805
3881805
3881806
3881806
9223154
9223154

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Popular Name: Gluconolactone Gluconolactone

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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 -8.58 -10.25 4 6 0 107 178.14 1 ↓

Analogs

4097493
4097493
5157064
5157064
5157276
5157276
14684704
14684704
29252621
29252621

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Popular Name: Inositol Inositol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB3-1-E Phospholipase C-beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.66 Binding ≤ 10μM
PLCG2-1-E Phospholipase C-gamma-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB3_HUMAN Q01970 Phospholipase C-beta-3, Human 10000 0.58 Binding ≤ 10μM
PLCG2_HUMAN P16885 Phospholipase C-gamma-2, Human 10000 0.58 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.39 -10.9 -7.25 6 6 0 121 180.156 0 ↓

Analogs

1529206
1529206
1532520
1532520

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Popular Name: D-Mannose D-Mannose

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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 -10.26 -8.6 5 6 0 110 180.156 1 ↓

Analogs

1529206
1529206
1532520
1532520

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Popular Name: D-Mannose D-Mannose

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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 -10.58 -8.84 5 6 0 110 180.156 1 ↓

Analogs

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Popular Name: L-FUCOSE L-FUCOSE

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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 -9.07 -7.62 4 5 0 90 164.157 0 ↓

Analogs

2545114
2545114
2597049
2597049
3606262
3606262
3830678
3830678
3830679
3830679

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Popular Name: L-FUCOSE L-FUCOSE

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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 -9.26 -8.2 4 5 0 90 164.157 0 ↓

Analogs

3830982
3830982

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Popular Name: Alpha-d-lactose monohydrate Alpha-d-lactose 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) -3.43 -19.4 -12.93 8 11 0 189 342.297 4 ↓

Analogs

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Popular Name: Pyridoxine Pyridoxine

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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) -0.55 -4.67 -9.01 3 4 0 74 169.18 2 ↓
Hi High (pH 8-9.5) -0.55 -3.9 -45.3 2 4 -1 76 168.172 2 ↓
Mid Mid (pH 6-8) -0.55 -4.25 -28.78 4 4 1 75 170.188 2 ↓

Analogs

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Popular Name: Mannitol 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 -11.21 -11.01 6 6 0 121 182.172 5 ↓

Analogs

4556538
4556538
4556539
4556539
4556540
4556540
4556541
4556541
5224785
5224785

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Popular Name: Sucrose Sucrose

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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) -3.75 -15.29 -14.88 8 11 0 189 342.297 5 ↓

Analogs

4097027
4097027
12153391
12153391
22066442
22066442
22066445
22066445
22066448
22066448

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Popular Name: D-Ribose D-Ribose

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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 -8.46 -8.49 4 5 0 90 150.13 1 ↓

Analogs

4097027
4097027
12153391
12153391
22066442
22066442
22066445
22066445
22066448
22066448

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Popular Name: D-Ribose D-Ribose

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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 -8.13 -12.1 4 5 0 90 150.13 1 ↓

Analogs

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Popular Name: 4-(1,2-Dihydroxyethyl)benzene-1,2-diol 4-(1,2-Dihydroxyethyl)benzene-1,…

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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) -0.47 -5.27 -8.85 4 4 0 81 170.164 2 ↓

Analogs

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Popular Name: 4-(1,2-Dihydroxyethyl)benzene-1,2-diol 4-(1,2-Dihydroxyethyl)benzene-1,…

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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) -0.47 -5.25 -8.65 4 4 0 81 170.164 2 ↓

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

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

1532588
1532588
1532669
1532669
3581409
3581409
3831611
3831611
3860202
3860202

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Popular Name: L-Arabinose L-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 -7.91 -10.99 4 5 0 90 150.13 0 ↓

Analogs

1529213
1529213

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Popular Name: L-(+)-Arabinose L-(+)-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 -8.01 -5.89 4 5 0 90 150.13 0 ↓

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

3830876
3830876
34519122
34519122

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Popular Name: D-Fructose D-Fructose

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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) -2.04 -12.25 -11.37 5 6 0 110 180.156 2 ↓

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

18168715
18168715
33985865
33985865
902219
902219

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Popular Name: L-XYLOSE L-XYLOSE

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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 -5.75 -11.37 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -7.36 -11.74 4 5 0 98 150.13 4 ↓
Hi High (pH 8-9.5) -3.07 -5.83 -55.66 3 5 -1 101 149.122 4 ↓

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: Pteridine Pteridine

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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 1.81 -10.95 0 4 0 52 132.126 0 ↓

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: Pyridinium chlorochromate Pyridinium chlorochromate

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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) 0.70 2.74 -3.95 0 1 0 13 79.102 0 ↓
Lo Low (pH 4.5-6) 0.70 3.2 -29.69 1 1 1 14 80.11 0 ↓

Analogs

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Popular Name: Pyrocatechol Pyrocatechol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 8900 0.88 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 9910 0.88 Binding ≤ 10μM
CAH5B-8-E Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic Eukaryotes 4200 0.94 Binding ≤ 10μM
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 10000 0.88 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9900 0.88 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4200 0.94 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 8900 0.88 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.88 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) 0.99 -0.44 -6.18 2 2 0 40 110.112 0 ↓

Analogs

1532582
1532582

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Popular Name: LIPOAMIDE LIPOAMIDE

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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) 1.74 4.54 -11.02 2 2 0 43 205.348 5 ↓

Analogs

1532583
1532583

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Popular Name: LIPOAMIDE LIPOAMIDE

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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) 1.74 4.59 -11.92 2 2 0 43 205.348 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

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Popular Name: L-Glyceraldehyde L-Glyceraldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-5-E Aldose Reductase (cluster #5 Of 5), Eukaryotic Eukaryotes 10 1.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 10 1.87 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 1.87 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) -1.14 -3.34 -9.49 2 3 0 57 90.078 2 ↓

Analogs

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Popular Name: D-Glyceraldehyde D-Glyceraldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-5-E Aldose Reductase (cluster #5 Of 5), Eukaryotic Eukaryotes 10 1.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 10 1.87 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 1.87 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) -1.14 -3.19 -9.49 2 3 0 58 90.078 2 ↓

Analogs

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Popular Name: coenzyme Q10 coenzyme Q10

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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) 10.51 39.04 -6.94 0 4 0 53 863.365 31 ↓

Analogs

3954528
3954528
4090206
4090206
4095659
4095659
4095660
4095660
4097150
4097150

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Popular Name: Allose Allose

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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 -11.44 -9.96 5 6 0 110 180.156 1 ↓

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