UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5766623
5766623

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Popular Name: (2R,3S,4S,5R)-2,5-dimethylolpyrrolidin-1-ium-3,4-diol (2R,3S,4S,5R)-2,5-dimethylolpyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.85 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) -2.62 -11.64 -30.84 6 5 1 97 164.181 2 ↓

Analogs

899007
899007
1492230
1492230

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Popular Name: DNC010937 DNC010937

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGAL-1-E Alpha-galactosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.78 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.85 Binding ≤ 10μM
LPH-1-E Lactase-glycosylceramidase (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.65 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) -2.62 -10.88 -32.12 6 5 1 97 164.181 2 ↓

Analogs

33854099
33854099

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Popular Name: (2S,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (2S,3R,4R,5S)-1-[5-(1-adamantylm…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEGT-1-E Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.34 Binding ≤ 10μM
GBA2-1-E Beta-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.28 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) 1.81 2.91 -31.36 5 6 1 95 398.564 9 ↓
Hi High (pH 8-9.5) 1.81 3.44 -31.92 4 6 0 97 397.556 9 ↓

Analogs

6613627
6613627
6613653
6613653

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Popular Name: 1-deoxyxylonojirimycin 1-deoxyxylonojirimycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.88 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 8800 0.79 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) -2.11 -6.22 -45.57 5 4 1 77 134.155 0 ↓

Analogs

6361525
6361525
6361554
6361554
6361564
6361564
12504403
12504403

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Popular Name: AT-2101 AT-2101

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BGAL-1-E Beta-galactosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.76 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 63 1.01 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.97 Binding ≤ 10μM
LPH-1-E Lactase-glycosylceramidase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.97 Binding ≤ 10μM
PYGL-2-E Liver Glycogen Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.86 Binding ≤ 10μM
PYGM-4-E Muscle Glycogen Phosphorylase (cluster #4 Of 4), Eukaryotic Eukaryotes 760 0.86 Binding ≤ 10μM
BGLS-1-B Beta-glucosidase (cluster #1 Of 1), Bacterial Bacteria 7 1.14 Binding ≤ 10μM
Z100498-1-O Hepatocytes (cluster #1 Of 2), Other Other 3000 0.77 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.94 -8.84 -42.06 5 4 1 77 148.182 1 ↓

Analogs

4563258
4563258

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Popular Name: N-(2-diethylamino-4-methyl-6-quinolyl)-4-methyl-cyclohexane-1-carboxamide N-(2-diethylamino-4-methyl-6-qui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 514 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 11.97 -26.44 2 4 1 46 354.518 5 ↓
Mid Mid (pH 6-8) 5.03 11.61 -11.14 1 4 0 45 353.51 5 ↓

Analogs

9776523
9776523
3650007
3650007
3650105
3650105

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Popular Name: 4-methyl-N-[4-methyl-2-[4-(2-pyrimidyl)piperazino]quinolin-1-ium-6-yl]cyclohexanecarboxamide 4-methyl-N-[4-methyl-2-[4-(2-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 975 0.26 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) 4.58 14.42 -33.54 2 7 1 75 445.591 4 ↓
Hi High (pH 8-9.5) 4.58 14.12 -16.48 1 7 0 74 444.583 4 ↓

Analogs

3649803
3649803

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Popular Name: N-(4-methyl-2-morpholino-6-quinolyl)-4-propyl-cyclohexane-1-carboxamide N-(4-methyl-2-morpholino-6-quino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 11.07 -30.1 2 5 1 56 396.555 5 ↓
Hi High (pH 8-9.5) 5.37 10.75 -13.74 1 5 0 54 395.547 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylisoxazol-3-yl)-4-(tosylamino)benzamide N-(5-methylisoxazol-3-yl)-4-(tos…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 168 0.36 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) 2.87 5.8 -15.38 2 7 0 101 371.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[besyl(methyl)amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide 4-[besyl(methyl)amino]-N-(5-ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 8440 0.26 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) 2.84 7.17 -23.36 1 7 0 92 402.501 6 ↓

Analogs

5184768
5184768
22688946
22688946

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Popular Name: 4-(benzenesulfonamido)-N-phenyl-benzamide 4-(benzenesulfonamido)-N-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 6460 0.29 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) 3.59 6.45 -16.01 2 5 0 75 352.415 5 ↓
Mid Mid (pH 6-8) 3.59 6.47 -50.33 1 5 -1 77 351.407 5 ↓

Analogs

3995890
3995890

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Popular Name: 1-Deoxynojirimycin 1-Deoxynojirimycin

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And 18 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B1WC34-1-E Alpha-glucosidase II Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.68 Binding ≤ 10μM
D3ZAN3-1-E Alpha-glucosidase II (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.68 Binding ≤ 10μM
GANAB-1-E Neutral Alpha-glucosidase AB (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.86 Binding ≤ 10μM
GANC-1-E Neutral Alpha-glucosidase C (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
GDE-1-E Glycogen Debranching Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.86 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
LYAG-1-E Alpha-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.81 Binding ≤ 10μM
MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.94 Binding ≤ 10μM
Q43014-2-E Beta-glucosidase (cluster #2 Of 2), Eukaryotic Eukaryotes 9500 0.64 Binding ≤ 10μM
Q9LGC6-1-E Alpha-glucosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.79 Binding ≤ 10μM
P94451-1-B Alpha-glucosidase (cluster #1 Of 1), Bacterial Bacteria 1670 0.74 Binding ≤ 10μM
Z81057-3-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #3 Of 4), Other Other 2000 0.73 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) -2.40 -9.17 -39.08 6 5 1 98 164.181 1 ↓

Analogs

6361554
6361554
6361564
6361564
12504403
12504403
1484929
1484929
3813668
3813668

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Popular Name: 5-epi-Isofagomine 5-epi-Isofagomine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.97 Binding ≤ 10μM
LPH-1-E Lactase-glycosylceramidase (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.88 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) -1.94 -8.57 -39.03 5 4 1 77 148.182 1 ↓

Analogs

6361564
6361564
12504403
12504403
6361525
6361525
1484929
1484929
3813668
3813668

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Popular Name: 5-epi-Isofagomine 5-epi-Isofagomine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.97 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) -1.94 -8.54 -42.07 5 4 1 77 148.182 1 ↓

Analogs

12504403
12504403
6361525
6361525
6361554
6361554
1484929
1484929

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Popular Name: 5-epi-Isofagomine 5-epi-Isofagomine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.97 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) -1.94 -8.7 -37.17 5 4 1 77 148.182 1 ↓

Analogs

6613653
6613653
14658010
14658010

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Popular Name: 1-deoxyxylonojirimycin 1-deoxyxylonojirimycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 8800 0.79 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) -2.11 -8.68 -45.9 5 4 1 77 134.155 0 ↓

Analogs

14658010
14658010
6613627
6613627

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Popular Name: 1-deoxyxylonojirimycin 1-deoxyxylonojirimycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 8800 0.79 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) -2.11 -8.68 -45.92 5 4 1 77 134.155 0 ↓

Analogs

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Popular Name: N-[4-(butylimino-hydroxy-methyl)phenyl]benzenesulfonamide N-[4-(butylimino-hydroxy-methyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 7150 0.31 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) 3.33 5.09 -14.86 2 5 0 75 332.425 7 ↓
Mid Mid (pH 6-8) 3.33 5.11 -49.38 1 5 -1 77 331.417 7 ↓

Analogs

4563123
4563123

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Popular Name: N-(4-methyl-2-morpholino-quinolin-1-ium-6-yl)cyclohexanecarboxamide N-(4-methyl-2-morpholino-quinoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.40 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) 4.36 9.19 -30.82 2 5 1 56 354.474 3 ↓
Hi High (pH 8-9.5) 4.36 8.89 -13.58 1 5 0 54 353.466 3 ↓

Analogs

25449721
25449721
25449729
25449729

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Popular Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino-hydroxy-methyl]phenyl]benzenesulfonamide N-[4-[(5-ethyl-1,3,4-thiadiazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.39 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) 2.60 5.64 -22.21 2 7 0 101 388.474 6 ↓
Mid Mid (pH 6-8) 2.60 5.66 -54.92 1 7 -1 103 387.466 6 ↓

Analogs

4563252
4563252

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Popular Name: 4-methyl-N-[4-methyl-2-(4-methyl-1-piperidyl)-6-quinolyl]-cyclohexane-1-carboxamide 4-methyl-N-[4-methyl-2-(4-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 268 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.43 12.69 -28.13 2 4 1 46 380.556 3 ↓
Mid Mid (pH 6-8) 5.43 12.41 -12.79 1 4 0 45 379.548 3 ↓

Analogs

13840506
13840506
13840508
13840508
14140466
14140466

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Popular Name: N-Nonyldeoxynojirimycin N-Nonyldeoxynojirimycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5THE3-1-E Sucrase-isomaltase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CEGT-1-E Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
GBA2-1-E Beta-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.57 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
LYAG-1-E Alpha-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
Z50641-1-O West Nile Virus (cluster #1 Of 2), Other Other 4000 0.38 Functional ≤ 10μM
Z50676-2-O Dengue Virus (cluster #2 Of 2), Other Other 1100 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 -0.83 -36.18 5 5 1 85 290.424 9 ↓

Analogs

1612534
1612534
3775177
3775177

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Popular Name: (1R,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol (1R,6S,7R,8R,8aR)-1,2,3,5,6,7,8,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GANAB-1-E Neutral Alpha-glucosidase AB (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.84 Binding ≤ 10μM
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.65 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) -2.04 -6.74 -39.81 5 5 1 85 190.219 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(5-chloro-2-methoxy-phenyl)amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol 2-[[4-(5-chloro-2-methoxy-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 870 0.34 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) 3.61 10 -10.98 3 8 0 95 364.837 7 ↓
Lo Low (pH 4.5-6) 3.61 10.42 -24.27 4 8 1 97 365.845 7 ↓
Lo Low (pH 4.5-6) 3.61 10.43 -25.48 4 8 1 97 365.845 7 ↓

Analogs

6361525
6361525
6361554
6361554
6361564
6361564
12504403
12504403

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Popular Name: DNC009509 DNC009509

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.71 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) -1.94 -6.49 -41.77 5 4 1 77 148.182 1 ↓
Hi High (pH 8-9.5) -1.94 -7.79 -5.52 4 4 0 73 147.174 1 ↓

Analogs

4098893
4098893
4098894
4098894
12153281
12153281

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Popular Name: DNC014836 DNC014836

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.70 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) -1.95 -10.59 -7.8 5 5 0 93 175.184 0 ↓

Analogs

38811138
38811138
6252346
6252346
6252345
6252345
4521524
4521524
22059992
22059992

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Popular Name: O-(D-Glucopyranosylidene)aminoN-Phenylcarbamate O-(D-Glucopyranosylidene)aminoN-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBA2-2-E Beta-glucosidase (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
GBA3-2-E Beta-glucosidase Cytosolic (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
MANBA-1-E Beta-mannosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.48 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) -0.75 -5.86 -16.54 5 9 0 141 312.278 4 ↓

Analogs

38811138
38811138
6252346
6252346
6252345
6252345
4521524
4521524
22059992
22059992

Draw Identity 99% 90% 80% 70%

Popular Name: O-(D-Glucopyranosylidene)aminoN-Phenylcarbamate O-(D-Glucopyranosylidene)aminoN-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBA2-2-E Beta-glucosidase (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
GBA3-2-E Beta-glucosidase Cytosolic (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.36 Binding ≤ 10μM
MANBA-1-E Beta-mannosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.48 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) -0.75 -6.94 -15.51 5 9 0 141 312.278 4 ↓

Parameters Provided:

annotation.name = GLCM_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'GLCM\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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