UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1319977
1319977
4261785
4261785
4336853
4336853
4347645
4347645
12958512
12958512

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Popular Name: 2',3'-O-Isopropylideneadenosine 2',3'-O-Isopropylideneadenosine

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Vendors

And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.32 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) 0.08 -8.15 -10.95 3 9 0 117 307.31 2 ↓
Lo Low (pH 4.5-6) -2.68 -8.01 -34.33 4 9 1 119 308.318 2 ↓

Analogs

1319977
1319977
4261785
4261785
4336853
4336853
4347645
4347645
12958512
12958512

Draw Identity 99% 90% 80% 70%

Popular Name: 2',3'-O-Isopropylideneadenosine 2',3'-O-Isopropylideneadenosine

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.32 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) 0.08 -7.5 -11.09 3 9 0 117 307.31 2 ↓
Lo Low (pH 4.5-6) -2.68 -7.36 -38.79 4 9 1 119 308.318 2 ↓

Analogs

4261785
4261785
4336853
4336853
4347645
4347645
12958512
12958512
12958516
12958516

Draw Identity 99% 90% 80% 70%

Popular Name: 2',3'-O-Isopropylideneadenosine 2',3'-O-Isopropylideneadenosine

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.32 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) 0.08 -7.74 -11.54 3 9 0 117 307.31 2 ↓
Lo Low (pH 4.5-6) -2.68 -7.59 -34.92 4 9 1 119 308.318 2 ↓

Analogs

4261785
4261785
4336853
4336853
4347645
4347645
12958512
12958512
12958516
12958516

Draw Identity 99% 90% 80% 70%

Popular Name: 2',3'-O-Isopropylideneadenosine 2',3'-O-Isopropylideneadenosine

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.32 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.32 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) 0.08 -8.22 -10.74 3 9 0 117 307.31 2 ↓
Lo Low (pH 4.5-6) -2.68 -8.08 -34.06 4 9 1 119 308.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008818 DNC008818

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8200 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.47 Binding ≤ 10μM
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.47 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) 1.70 6.05 -7.92 2 5 0 70 203.249 1 ↓

Analogs

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Popular Name: Cyclohexyl-9H-adenine Cyclohexyl-9H-adenine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.46 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) 2.21 -2.37 -8.63 2 5 0 69 217.276 1 ↓

Parameters Provided:

target.name = PI4KA-2-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 'PI4KA-2-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=PI4KA-2-E&target.type=B10&filter.purchasability=purchasable

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