UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3920232
3920232
4100991
4100991
4100995
4100995
4101001
4101001
5317350
5317350

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Popular Name: 2-Ethylhexanoic acid 2-Ethylhexanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 6607 0.73 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) 2.75 6.5 -46.68 0 2 -1 40 143.206 5 ↓

Analogs

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Popular Name: 2-Ethylhexanoic acid 2-Ethylhexanoic acid

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 6607 0.73 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) 2.75 6.48 -46.76 0 2 -1 40 143.206 5 ↓

Analogs

1530346
1530346
1530347
1530347
1530348
1530348

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Popular Name: Hexanoic acid Hexanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 9120 0.88 Binding ≤ 10μM
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 5 1.45 Functional ≤ 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) 2.01 1.15 -45 0 2 -1 40 115.152 4 ↓

Analogs

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Popular Name: Heptanoic acid Heptanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 8200 0.79 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) 2.51 5.96 -43.33 0 2 -1 40 129.179 5 ↓
Lo Low (pH 4.5-6) 2.51 3.98 -5.14 1 2 0 37 130.187 5 ↓

Analogs

5760137
5760137
5760156
5760156
5760166
5760166
2647
2647

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Popular Name: Ibuprofen Ibuprofen

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.68 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1100 0.56 Binding ≤ 10μM
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 1122 0.56 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.65 Functional ≤ 10μM
CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.65 Functional ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 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) 3.46 9.02 -45.75 0 2 -1 40 205.277 4 ↓

Analogs

5760137
5760137
5760156
5760156
5760166
5760166
2647
2647

Draw Identity 99% 90% 80% 70%

Popular Name: Ibuprofen Ibuprofen

Find On: PubMed — Wikipedia — Google

Vendors

And 94 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.52 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1100 0.56 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1500 0.54 Binding ≤ 10μM
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 1122 0.56 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.65 Functional ≤ 10μM
CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.65 Functional ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 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) 3.46 9.06 -46.94 0 2 -1 40 205.277 4 ↓

Parameters Provided:

target.name = S22AK-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 'S22AK-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=S22AK-1-E&target.type=B10&filter.purchasability=purchasable

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