UCSF

ZINC36143652

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 No

Popular Name: (3R,4R)-1-[(4-amino-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol (3R,4R)-1-[(4-amino-3H-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 7.21 -44.76 5 6 1 92 370.502 6 ↓
Hi High (pH 8-9.5) 1.60 4.55 -11.79 4 6 0 91 369.494 6 ↓

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.7 0.49 Binding ≤ 1μM
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

Rings

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