UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Diclofenac Sodium Diclofenac Sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.58 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 3220 0.40 Binding ≤ 10μM
IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 70 0.53 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 160 0.50 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 77 0.52 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 2500 0.41 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.46 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.46 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) 4.57 8.81 -48.12 1 3 -1 52 295.145 4 ↓

Analogs

34395899
34395899

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Popular Name: Naproxen Naproxen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.49 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
PGH2-2-E Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
Z100741-2-O MC9 (Mast Cells) (cluster #2 Of 2), Other Other 330 0.53 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) 3.38 7.87 -47.82 0 3 -1 49 229.255 3 ↓

Analogs

12530
12530

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Popular Name: 3-(phenylamino)benzoic acid 3-(phenylamino)benzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.53 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) 3.82 7.37 -48.84 1 3 -1 52 212.228 3 ↓

Analogs

8418684
8418684
34519700
34519700
34546640
34546640

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Popular Name: 4-anilinobenzoate 4-anilinobenzoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.48 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 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) 3.84 0.13 -51.44 1 3 -1 52 212.228 3 ↓

Analogs

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Popular Name: 3-(4-nitrophenyl)aminobenzoic 3-(4-nitrophenyl)aminobenzoic

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.55 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) 3.78 7.1 -56.66 1 6 -1 98 257.225 4 ↓

Analogs

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Popular Name: 3-(4-acetylanilino)benzoic acid 3-(4-acetylanilino)benzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.54 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) 3.71 7.86 -50.79 1 4 -1 69 254.265 4 ↓

Analogs

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Popular Name: 3-((4-(Trifluoromethyl)phenyl)amino)benzoic acid 3-((4-(Trifluoromethyl)phenyl)am…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 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) 4.71 8.37 -52.32 1 3 -1 52 280.225 4 ↓

Analogs

258615
258615

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Popular Name: 3-((4-METHOXYPHENYL)AMINO)BENZOIC ACID 3-((4-METHOXYPHENYL)AMINO)BENZOI…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 490 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) 3.87 6.66 -49.61 1 4 -1 61 242.254 4 ↓

Analogs

3630932
3630932
3639215
3639215
4228059
4228059
39123524
39123524
39123528
39123528

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Popular Name: Flufenamic acid Flufenamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.51 Binding ≤ 10μM
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.39 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) 4.84 8.56 -47.96 1 3 -1 52 280.225 4 ↓

Analogs

3642569
3642569

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Popular Name: N-Phenylanthranilic acid N-Phenylanthranilic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.56 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 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) 3.97 7.52 -51.5 1 3 -1 52 212.228 3 ↓

Analogs

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Popular Name: DNC009416 DNC009416

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C1-1-E Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.52 Binding ≤ 10μM
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.58 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 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) 4.17 -0.8 -50.21 1 3 -1 60 292.108 2 ↓

Analogs

39043911
39043911

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Popular Name: 3-Phenoxybenzoic acid 3-Phenoxybenzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.54 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) 3.58 1.45 -51.31 0 3 -1 49 213.212 3 ↓

Parameters Provided:

annotation.name = AK1C3_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 'AK1C3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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