UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

27898796
27898796
27898802
27898802

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Popular Name: Gemfibrozil Gemfibrozil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 1860 0.45 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) 3.77 9.33 -46.38 0 3 -1 49 249.33 6 ↓

Analogs

8667
8667

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Popular Name: Flurbiprofen Flurbiprofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 1180 0.46 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.59 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.49 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 910 0.47 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.44 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) 4.05 10 -44.65 0 2 -1 40 243.257 3 ↓

Analogs

323
323

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Popular Name: Flurbiprofen Flurbiprofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 1180 0.46 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.49 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) 4.05 9.98 -43.92 0 2 -1 40 243.257 3 ↓

Analogs

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Popular Name: Clofibrate Clofibrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 9600 0.44 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) 3.72 7.71 -6.06 0 3 0 36 242.702 5 ↓

Analogs

26895588
26895588
33754608
33754608

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Popular Name: Fenofibrate Fenofibrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 62 0.40 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3210 0.31 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 570 0.35 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.32 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 7943 0.29 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) 5.54 11.71 -10.11 0 4 0 53 360.837 7 ↓

Analogs

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Popular Name: Fenofibric acid Fenofibric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPI-3-E Fatty Acid Binding Protein Intestinal (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 94 0.45 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9200 0.32 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 3000 0.35 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) 4.18 1.72 -50.04 0 4 -1 66 317.748 5 ↓

Parameters Provided:

target.name = FABPL-3-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 'FABPL-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=FABPL-3-E&target.type=B10&filter.purchasability=purchasable

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