UCSF

ZINC26961672

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 22 No

Popular Name: (2S,3R,4R,5R)-2-(4-amino-3H-pyrrolo[4,5-d]pyrimidin-7-yl)-5-(2-fluoroethylsulfanylmethyl)pyrrolidine (2S,3R,4R,5R)-2-(4-amino-3H-pyrr…

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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) -0.79 -1.37 -52.16 7 7 1 125 328.393 5 ↓
Mid Mid (pH 6-8) -0.79 -2.59 -22.01 6 7 0 120 327.385 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTAP-1-E S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Methionine salvage pathway

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