UCSF

ZINC36143638

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 Yes

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

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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) 1.32 4.77 -207.07 8 6 3 94 360.507 5 ↓
Hi High (pH 8-9.5) 1.32 1.99 -34.92 6 6 1 91 358.491 5 ↓
Hi High (pH 8-9.5) 1.32 2.03 -36.99 6 6 1 91 358.491 5 ↓
Mid Mid (pH 6-8) 1.32 4.46 -103.26 7 6 2 92 359.499 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 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Methionine salvage pathway

Rings

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