UCSF

ZINC13522362

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 27 No

Popular Name: S-Adenosylmethionine S-Adenosylmethionine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 29908-03-0 , 58994-55-1 , 97540-22-2

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) -5.01 -0.03 -104.95 7 11 1 187 399.453 7 ↓
Lo Low (pH 4.5-6) -5.01 0.22 -143.88 8 11 2 188 400.461 7 ↓
Lo Low (pH 4.5-6) -5.01 -4.18 -142.35 8 11 2 188 400.461 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 4800 0.28 Binding ≤ 10μM
DCAM_HUMAN P17707 S-adenosylmethionine Decarboxylase 1, Human 3800 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis
Metabolism of polyamines

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