UCSF

ZINC56834507

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 42 No

Popular Name: (2R,4S)-4-[[(2R,3S,4S,5S)-5-[2-chloro-6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]-3,4-dihydroxy-tetr (2R,4S)-4-[[(2R,3S,4S,5S)-5-[2-c…

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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) 2.96 9.14 -48.72 5 11 0 162 611.124 10 ↓
Hi High (pH 8-9.5) 2.96 7.77 -53.93 4 11 -1 157 610.116 10 ↓

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 920 0.20 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 920 0.20 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 2500 0.19 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 920 0.20 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.