UCSF

ZINC03813668

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 10 Yes

Popular Name: AT-2101 AT-2101

Find On: PubMed — Wikipedia — Google

CAS Numbers: 169105-89-9 , 202979-51-9 , 919364-56-0 , 957230-65-8 , N/A

Download: MOL2 SDF SMILES Flexibase

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 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.38e+02 g/l DrugBank-experimental
PUBCHEM_PATENT_ID US5844102 IBM Patent Data

Activity (Go SEA)

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLCM_HUMAN P04062 Beta-glucocerebrosidase, Human 59 1.01 Binding ≤ 1μM
BGLS_RHIRD P27034 Beta-glucosidase, Rhird 7 1.14 Binding ≤ 1μM
PYGM_RABIT P00489 Glycogen Phosphorylase, Muscle Form, Rabit 760 0.86 Binding ≤ 1μM
LPH_RAT Q02401 Lactase-glycosylceramidase, Rat 120 0.97 Binding ≤ 1μM
PYGL_RAT P09811 Liver Glycogen Phosphorylase, Rat 680 0.86 Binding ≤ 1μM
PYGL_HUMAN P06737 Liver Glycogen Phosphorylase, Human 670 0.86 Binding ≤ 1μM
BGAL_BOVIN Q58D55 Beta-galactosidase, Bovin 3600 0.76 Binding ≤ 10μM
GLCM_HUMAN P04062 Beta-glucocerebrosidase, Human 59 1.01 Binding ≤ 10μM
BGLS_RHIRD P27034 Beta-glucosidase, Rhird 7 1.14 Binding ≤ 10μM
PYGM_RABIT P00489 Glycogen Phosphorylase, Muscle Form, Rabit 1210 0.83 Binding ≤ 10μM
LPH_RAT Q02401 Lactase-glycosylceramidase, Rat 120 0.97 Binding ≤ 10μM
PYGL_HUMAN P06737 Liver Glycogen Phosphorylase, Human 670 0.86 Binding ≤ 10μM
PYGL_RAT P09811 Liver Glycogen Phosphorylase, Rat 680 0.86 Binding ≤ 10μM
Z100498 Z100498 Hepatocytes 2000 0.80 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycogen breakdown (glycogenolysis)
Glycosphingolipid metabolism

Analogs ( Draw Identity 99% 90% 80% 70% )