UCSF

ZINC56834504

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 28 No

Popular Name: (2R,4S)-4-[[(2R,3S,4S,5S)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyls (2R,4S)-4-[[(2R,3S,4S,5S)-5-(6-a…

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Annotations

Vendors

    None

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) -1.02 -0.01 -46.18 6 11 0 176 430.874 5 ↓
Hi High (pH 8-9.5) -1.02 -1.38 -51.56 5 11 -1 171 429.866 5 ↓

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 1900 0.29 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 820 0.30 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 820 0.30 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 1900 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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