UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1529230
1529230

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Popular Name: Adipic acid Adipic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-2-E Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.89 Binding ≤ 10μM
Z80583-4-O Vero (Kidney Cells) (cluster #4 Of 7), Other Other 0 0.00 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) 0.36 5.1 -96.25 0 4 -2 80 144.126 5 ↓
Lo Low (pH 4.5-6) 0.36 3.13 -45.87 1 4 -1 77 145.134 5 ↓

Analogs

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Popular Name: Glutaric acid Glutaric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-2-E Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 6761 0.80 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) -0.15 2.5 -104.02 0 4 -2 80 130.099 4 ↓

Analogs

25762856
25762856

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Popular Name: Acid Yellow 73 Acid Yellow 73

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-3-E Solute Carrier Family 22 Member 6 (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 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) 3.92 7.78 -58.45 1 5 -1 91 331.303 2 ↓
Hi High (pH 8-9.5) 3.92 7.69 -104.25 0 5 -2 93 330.295 2 ↓

Analogs

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Popular Name: eosin YS dye eosin YS dye

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANM1-1-E Protein-arginine N-methyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
S22A6-3-E Solute Carrier Family 22 Member 6 (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
S22AK-2-E Solute Carrier Family 22 Member 20 (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
Q5VLE3-2-F RmtA (cluster #2 Of 2), Fungal Fungi 180 0.33 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) 7.13 10.39 -94.2 0 5 -2 93 645.879 2 ↓
Mid Mid (pH 6-8) 7.13 10.41 -51.76 1 5 -1 91 646.887 2 ↓

Analogs

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Popular Name: Aminohippuric acid Aminohippuric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9400 0.50 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) -1.46 1.51 -45.25 3 5 -1 95 193.182 3 ↓

Analogs

5760137
5760137
5760156
5760156
5760166
5760166
2647
2647

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Popular Name: Ibuprofen Ibuprofen

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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

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Popular Name: Ibuprofen Ibuprofen

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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
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 ↓

Analogs

5820790
5820790
12496087
12496087
12496636
12496636
12503216
12503216
33838834
33838834

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Popular Name: Prostaglandin E2 Prostaglandin E2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R1-2-E Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
PE2R3-2-E Prostanoid EP3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
PE2R4-2-E Prostanoid EP4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 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) 2.87 7.59 -49.55 2 5 -1 98 351.463 12 ↓

Analogs

5298961
5298961
5763920
5763920
25761442
25761442

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Popular Name: OCHRATOXIN A OCHRATOXIN A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6310 0.26 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 60 0.36 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) 1.74 9.64 -59.12 2 7 -1 116 402.81 5 ↓

Analogs

37094556
37094556

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Popular Name: Probenecid Probenecid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.38 Binding ≤ 10μM
S22AK-2-E Solute Carrier Family 22 Member 20 (cluster #2 Of 2), Eukaryotic Eukaryotes 8511 0.37 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) 2.92 6.29 -47.89 0 5 -1 78 284.357 7 ↓

Parameters Provided:

annotation.name = S22A6_MOUSE
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 'S22A6\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=S22A6_MOUSE&filter.purchasability=purchasable

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