UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: HTS 01037 HTS 01037

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-1-E Fatty Acid Binding Protein Adipocyte (cluster #1 Of 3), Eukaryotic Eukaryotes 670 0.39 Binding ≤ 10μM
FABP5-1-E Fatty Acid Binding Protein Epidermal (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
FABPH-1-E Fatty Acid Binding Protein Muscle (cluster #1 Of 3), Eukaryotic Eukaryotes 9070 0.32 Binding ≤ 10μM
FABPI-1-E Fatty Acid Binding Protein Intestinal (cluster #1 Of 3), Eukaryotic Eukaryotes 6570 0.33 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 8170 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) 2.24 7.54 -49.29 1 6 -1 96 336.37 6 ↓

Analogs

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Popular Name: MECLOFENAMATE SODIUM MECLOFENAMATE SODIUM

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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 8900 0.37 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 379 0.47 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 400 0.47 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.52 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) 5.63 8.75 -48.65 1 3 -1 52 295.145 3 ↓
Hi High (pH 8-9.5) 2.68 5.29 -5.41 0 1 0 12 145.205 0 ↓

Analogs

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Popular Name: palmitic acid palmitic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-2-E Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic Eukaryotes 930 0.47 Binding ≤ 10μM
FABP5-2-E Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic Eukaryotes 802 0.47 Binding ≤ 10μM
FABPH-3-E Fatty Acid Binding Protein Muscle (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
FABPI-2-E Fatty Acid Binding Protein Intestinal (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.45 Binding ≤ 10μM
TLR2-1-E Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.41 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 5000 0.41 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) 7.06 2.36 -44.91 0 2 -1 40 255.422 14 ↓

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:

annotation.name = FABPI_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'FABPI\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=FABPI_HUMAN&filter.purchasability=purchasable

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