UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-Phenylpyrazolidin-3-one 1-Phenylpyrazolidin-3-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX12-4-E Arachidonate 12-lipoxygenase (cluster #4 Of 4), Eukaryotic Eukaryotes 100 0.82 Binding ≤ 10μM
LOX15-5-E Arachidonate 15-lipoxygenase (cluster #5 Of 5), Eukaryotic Eukaryotes 420 0.74 Binding ≤ 10μM
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 5900 0.61 Binding ≤ 10μM
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 6900 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 6900 0.60 Binding ≤ 10μM
LOX5-3-E Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic Eukaryotes 520 0.73 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.64 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.64 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 8000 0.59 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 3000 0.64 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) 1.25 3.56 -7.94 1 3 0 32 162.192 1 ↓

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

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Popular Name: (2S)-1-phenothiazin-10-ylpropan-2-ol (2S)-1-phenothiazin-10-ylpropan-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1000 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 5000 0.41 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) 3.81 -1.76 -8.05 1 2 0 25 257.358 2 ↓

Analogs

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Popular Name: (2R)-1-phenothiazin-10-ylpropan-2-ol (2R)-1-phenothiazin-10-ylpropan-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1000 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 5000 0.41 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) 3.81 -1.72 -9.08 1 2 0 25 257.358 2 ↓

Analogs

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Popular Name: N'-(p-tolyl)benzohydrazide N'-(p-tolyl)benzohydrazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 330 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) 3.04 6.76 -8.44 2 3 0 41 226.279 3 ↓

Analogs

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Popular Name: 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-oxopiperidine; EM 136; LS-109511; N-(2-Oxo-3-piperidyl)phthalimide; Phthalimide, N-(2-oxo-3-piperidyl)- 3-(1,3-Dihydro-1,3-dioxo-2H-isoi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 850 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1210 0.46 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) 1.02 3.37 -15.6 1 5 0 68 244.25 1 ↓

Analogs

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Popular Name: 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-oxopiperidine; EM 136; LS-109511; N-(2-Oxo-3-piperidyl)phthalimide; Phthalimide, N-(2-oxo-3-piperidyl)- 3-(1,3-Dihydro-1,3-dioxo-2H-isoi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 850 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1210 0.46 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) 1.02 3.38 -15.64 1 5 0 68 244.25 1 ↓

Analogs

34592840
34592840
34592841
34592841

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Popular Name: BW-755C BW-755C

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 890 0.53 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1300 0.52 Binding ≤ 10μM
LOX5-3-E Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic Eukaryotes 750 0.54 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.46 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.46 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 8500 0.44 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 5000 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) 2.35 1.29 -9.17 2 3 0 42 229.205 2 ↓

Analogs

1677065
1677065
2244249
2244249
2244250
2244250

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Popular Name: 1-octyl-3-pyrroline-2,5-quinone 1-octyl-3-pyrroline-2,5-quinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 9000 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 9000 0.47 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) 3.25 7.1 -7.38 0 3 0 39 209.289 7 ↓

Analogs

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Popular Name: BRN 0653280; Benzoic acid, 4-chloro-, 2-phenylhydrazide; Benzoic acid, p-chloro-, 2-phenylhydrazide; LS-36608; NSC 43664; beta-p-Chlorobenzoylphenylhydrazine; p-Chlorobenzoic acid 2-phenylhydrazide BRN 0653280; Benzoic acid, 4-chl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 330 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) 3.27 -1.52 -7.51 2 3 0 41 246.697 3 ↓

Analogs

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Popular Name: N'-(4-methoxyphenyl)benzohydrazide,80<90% N'-(4-methoxyphenyl)benzohydrazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 180 0.52 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) 2.64 -1.36 -9.81 2 4 0 50 242.278 4 ↓

Analogs

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Popular Name: N'-(4-Chlorophenyl)benzohydrazide N'-(4-Chlorophenyl)benzohydrazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 530 0.52 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) 3.27 -1.52 -8.31 2 3 0 41 246.697 3 ↓

Analogs

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Popular Name: BRN 1822123; Benzoic acid, p-chloro-, 2-(p-chlorophenyl)hydrazide; LS-36418; p-Chlorobenzoic acid 2-(p-chlorophenyl)hydrazide BRN 1822123; Benzoic acid, p-chl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 340 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) 3.94 -1.66 -7.6 2 3 0 41 281.142 3 ↓

Analogs

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Popular Name: N'-phenylbenzohydrazide N'-phenylbenzohydrazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 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) 2.59 -1.37 -8.51 2 3 0 41 212.252 3 ↓

Analogs

1530948
1530948

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Popular Name: Thalidomide Thalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 370 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 500 0.46 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) 0.34 2.64 -15.5 1 6 0 85 258.233 1 ↓

Analogs

1530947
1530947

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Popular Name: Thalidomide Thalidomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 370 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 500 0.46 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) 0.34 2.46 -13.39 1 6 0 85 258.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGS-13080 CGS-13080

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.70 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) 1.93 9.15 -51.6 0 4 -1 57 231.275 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

Draw Identity 99% 90% 80% 70%

Popular Name: Diclofenac potassium Diclofenac potassium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 58 0.53 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 35 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) 4.34 8.86 -49.89 1 3 -1 52 274.727 4 ↓

Analogs

2165355
2165355
32257245
32257245

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Popular Name: 2-(2,6-dimethylphenyl)-1H-isoindole-1,3(2H)-dione 2-(2,6-dimethylphenyl)-1H-isoind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1 0.66 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) 4.02 9.38 -12.21 0 3 0 39 251.285 1 ↓

Analogs

2165355
2165355
32257245
32257245

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Popular Name: 2-(2-methylphenyl)-1H-isoindole-1,3(2H)-dione 2-(2-methylphenyl)-1H-isoindole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1 0.70 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) 3.41 2.24 -12.04 0 3 0 39 237.258 1 ↓

Analogs

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Popular Name: 2-Phenylisoindole-1,3-dione 2-Phenylisoindole-1,3-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1 0.74 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) 2.80 1.39 -10.09 0 3 0 39 223.231 1 ↓

Analogs

5284667
5284667

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Popular Name: Ibuproxam Ibuproxam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 5700 0.46 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 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) 3.01 5.41 -13.02 2 3 0 49 221.3 4 ↓
Ref Reference (pH 7) 3.19 3.38 -4.5 2 3 0 53 221.3 4 ↓
Hi High (pH 8-9.5) 3.01 6.62 -54.94 1 3 -1 52 220.292 4 ↓

Analogs

381
381

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Popular Name: Ibuproxam Ibuproxam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 5700 0.46 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 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) 3.01 5.4 -12.87 2 3 0 49 221.3 4 ↓
Hi High (pH 8-9.5) 3.01 6.62 -54.37 1 3 -1 52 220.292 4 ↓

Analogs

37009809
37009809

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Popular Name: Acridine Acridine

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 1600 0.58 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1900 0.57 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1900 0.57 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) 4.03 0.16 -4.32 1 1 0 12 181.238 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenothiazine Phenothiazine

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And 48 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 6000 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) 4.01 7.11 -6.01 1 1 0 16 199.278 0 ↓

Analogs

44123539
44123539
44123545
44123545
44123555
44123555

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Popular Name: Phenylbutazone Phenylbutazone

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Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
Q8SPQ9-1-E Cyclooxygenase-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3790 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) 4.15 8.6 -52.69 0 4 -1 50 307.373 5 ↓

Parameters Provided:

target.name = PGH2-3-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 'PGH2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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