UCSF

ZINC36424755

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2009 27 Yes

Popular Name: (2R,7R,9R,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13 (2R,7R,9R,13R)-13-[(2R,3R,4R,5R)…

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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 -13.58 -47.56 10 9 1 178 396.501 14 ↓

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 90 0.37 Binding ≤ 10μM
MANBA-2-E Beta-mannosidase (cluster #2 Of 2), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BGAL_BOVIN Q58D55 Beta-galactosidase, Bovin 90 0.37 Binding ≤ 1μM
BGAL_BOVIN Q58D55 Beta-galactosidase, Bovin 90 0.37 Binding ≤ 10μM
MANBA_RAT Q4FZV0 Beta-mannosidase, Rat 9300 0.26 Binding ≤ 10μM

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