UCSF

ZINC13580379

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Substance Information

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

Popular Name: (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-di (2S,3S,4R,5S)-2-(4-amino-5H-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) 0.51 2.69 -50.78 7 7 1 125 372.474 5 ↓
Lo Low (pH 4.5-6) 0.51 2.97 -98.99 8 7 2 126 373.482 5 ↓
Lo Low (pH 4.5-6) 0.51 -1.09 -100.06 8 7 2 126 373.482 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTNN-1-B 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase (cluster #1 Of 1), Bacterial Bacteria 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTNN_VIBCH Q9KPI8 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase, Vibch 2.1 0.47 Binding ≤ 1μM
MTNN_VIBCH Q9KPI8 5'-methylthioadenosine/S-adenosylhomocysteine Nucleosidase, Vibch 2.1 0.47 Binding ≤ 10μM

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