UCSF
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Analogs

42967320
42967320
42967324
42967324
42967327
42967327

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

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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 260 0.22 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 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 260 0.22 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 3700 0.19 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 260 0.22 Binding ≤ 10μM

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) 1.96 9.34 -48.49 5 11 0 162 576.679 10 ↓
Hi High (pH 8-9.5) 1.96 7.98 -54.97 4 11 -1 157 575.671 10 ↓

Analogs

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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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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

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 ↓

Parameters Provided:

ring.id = 168914
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 168914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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