UCSF

ZINC13647999

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 26 No

Popular Name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol (3R,4S)-1-[(4-amino-5H-pyrrolo[3…

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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) 1.60 6.84 -47.42 5 6 1 92 370.502 6 ↓
Hi High (pH 8-9.5) 1.60 4.33 -12.84 4 6 0 91 369.494 6 ↓
Lo Low (pH 4.5-6) 1.60 7.13 -100.38 6 6 2 94 371.51 6 ↓
Lo Low (pH 4.5-6) 1.60 3.17 -95.52 6 6 2 94 371.51 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.51e-02 g/l DrugBank-experimental

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 1 0.48 Binding ≤ 10μM
MTNN-1-B 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase (cluster #1 Of 1), Bacterial Bacteria 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTNN_VIBCH Q9KPI8 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase, Vibch 0.1 0.54 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.7 0.49 Binding ≤ 1μM
MTNN_VIBCH Q9KPI8 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase, Vibch 0.1 0.54 Binding ≤ 10μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.7 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Methionine salvage pathway

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