UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33821013
33821013
1532516
1532516
3869381
3869381
3869382
3869382

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Popular Name: S-Adenosylhomocysteine S-Adenosylhomocysteine

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Vendors

And 2 More

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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 200 0.36 Binding ≤ 10μM
DNM3B-1-E DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.33 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
INMT-1-E Indolethylamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 1), Other Other 7200 0.28 ADME/T ≤ 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) -2.77 -12.15 -60.06 7 11 0 187 384.418 7 ↓

Analogs

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Popular Name: (R)-2-Amino-4-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)butanoic acid (R)-2-Amino-4-((((2S,3S,4R,5R)-5…

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Vendors

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 300 0.35 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 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) -2.77 -0.79 -59.41 7 11 0 187 384.418 7 ↓
Lo Low (pH 4.5-6) -2.77 -0.53 -80.9 8 11 1 188 385.426 7 ↓
Lo Low (pH 4.5-6) -2.77 -4.91 -82.69 8 11 1 188 385.426 7 ↓

Analogs

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Popular Name: DNC010388 DNC010388

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Vendors

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 250 0.36 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 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) -2.77 0.08 -54.7 7 11 0 187 384.418 7 ↓
Hi High (pH 8-9.5) -2.77 -0.25 -57.07 6 11 -1 185 383.41 7 ↓

Parameters Provided:

target.name = DNMT1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'DNMT1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=DNMT1-1-E&target.type=B10&filter.purchasability=purchasable

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