UCSF

ZINC25995959

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 12 No

Popular Name: 1,2,3-Cyclopentanetriol, 4-amino-5-(ethylthio)-, (1R,2R,3R,4S,5R)- (9CI) 1,2,3-Cyclopentanetriol, 4-amino…

Find On: PubMed — Wikipedia — Google

CAS Number: 288088-58-4

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) -2.01 -4.47 -36.87 6 4 1 88 194.276 2 ↓
Hi High (pH 8-9.5) -2.01 -4.93 -9.88 5 4 0 87 193.268 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MA1B1-1-E Endoplasmic Reticulum Mannosyl-oligosaccharide 1,2-alpha-mannosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
MA2A1-1-E Alpha-mannosidase 2A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
MA2A2-1-E Alpha-mannosidase 2A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
MA2B1-1-E Lysosomal Alpha-mannosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
MA2B2-1-E Epididymis-specific Alpha-mannosidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MA2A1_HUMAN Q16706 Alpha-mannosidase 2A1, Human 5000 0.62 Binding ≤ 10μM
MA2A2_HUMAN P49641 Alpha-mannosidase 2A2, Human 5000 0.62 Binding ≤ 10μM
MA1B1_HUMAN Q9UKM7 Endoplasmic Reticulum Mannosyl-oligosaccharide 1,2-alpha-mannosidase, Human 5000 0.62 Binding ≤ 10μM
MA2B2_HUMAN Q9Y2E5 Epididymis-specific Alpha-mannosidase, Human 5000 0.62 Binding ≤ 10μM
MA2B1_HUMAN O00754 Lysosomal Alpha-mannosidase, Human 5000 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ER Quality Control Compartment (ERQC)
Reactions specific to the complex N-glycan synthesis pathway

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

No pre-computed analogs available. Try a structural similarity search.