UCSF

ZINC13509104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 26 No

Popular Name: (R)-2-Amino-4-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)butanoic acid (R)-2-Amino-4-((((2S,3S,4R,5R)-5…

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CAS Numbers: 53276-26-9 , 979-92-0 , [53276-26-9]

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) -2.77 -0.79 -59.41 7 11 0 187 384.418 7 ↓
Lo Low (pH 4.5-6) -2.77 -0.53 -80.9 8 11 1 188 385.426 7 ↓
Lo Low (pH 4.5-6) -2.77 -4.91 -82.69 8 11 1 188 385.426 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DNM3B-1-E DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 300 0.35 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 2000 0.31 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 300 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NoRC negatively regulates rRNA expression
PRC2 methylates histones and DNA

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

No pre-computed analogs available. Try a structural similarity search.