UCSF
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Analogs

35850779
35850779
35850780
35850780

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

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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 600 0.22 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 600 0.22 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 5400 0.18 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 600 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) 1.20 8.13 -53.57 6 11 0 173 564.668 12 ↓
Hi High (pH 8-9.5) 1.20 7.8 -54.72 5 11 -1 171 563.66 12 ↓

Parameters Provided:

ring.id = 168908
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 = 168908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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