UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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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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

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 ↓

Analogs

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Popular Name: (2R,4S)-4-[[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]py (2R,4S)-4-[[(2R,3S,4S,5S)-5-(6-a…

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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 300 0.34 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 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 0.34 Binding ≤ 1μM
DNMT1_HUMAN P26358 DNA (cytosine-5)-methyltransferase 1, Human 1100 0.31 Binding ≤ 10μM
DNM3B_HUMAN Q9UBC3 DNA (cytosine-5)-methyltransferase 3B, Human 300 0.34 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) -2.02 0.18 -46.07 6 11 0 176 396.429 5 ↓
Hi High (pH 8-9.5) -2.02 -1.19 -52.67 5 11 -1 171 395.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]py (2S,4R)-4-[[(2R,3S,4R,5S)-5-(6-a…

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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) -2.02 1.94 -48.66 6 11 0 176 396.429 5 ↓
Hi High (pH 8-9.5) -2.02 0.67 -57.73 5 11 -1 171 395.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]py (2S,4R)-4-[[(2R,3S,4R,5R)-5-(6-a…

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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) -2.02 1.26 -48.78 6 11 0 176 396.429 5 ↓
Hi High (pH 8-9.5) -2.02 -0.01 -57.92 5 11 -1 171 395.421 5 ↓

Parameters Provided:

ring.id = 168912
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 = 168912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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