UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-192336 LS-192336

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 26 0.42 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.35 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) 6.57 14.77 -7.21 0 2 0 26 370.489 16 ↓

Analogs

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Popular Name: LS-192336 LS-192336

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 26 0.42 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.35 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) 6.57 14.77 -7.22 0 2 0 26 370.489 16 ↓

Analogs

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Popular Name: Thiram Thiram

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 977 0.70 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 1 1.05 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) 2.21 6.86 -16.65 0 2 0 6 240.444 5 ↓

Analogs

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Popular Name: Dicyclopentamethylenethiuram disulfide Dicyclopentamethylenethiuram dis…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 316 0.51 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 30 0.59 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 30 0.59 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 270 0.51 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 590 0.48 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) 4.03 10.7 -14.87 0 2 0 6 320.574 5 ↓

Analogs

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Popular Name: 4,4'-(Dithiodicarbonothioyl)bismorpholine; 4,4'-(Dithiodicarbonothioyl)dimorpholine; 4-Morpholinethiocarbonyl disulfide; AI3-01690; BRN 0276307; Bis(4-morpholinothiocarbonyl) disulfide; Bis(morpholinothiocarbonyl) disulfide; Bis(morpholinothiocarbonyl)dis 4,4'-(Dithiodicarbonothioyl)bism…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 219 0.52 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 1 0.70 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) 1.90 -5.1 -13.05 0 4 0 24 324.518 5 ↓

Analogs

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Popular Name: 1-(2-Phenylethyl)-1H-pyrrole-2,5-dione 1-(2-Phenylethyl)-1H-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 7610 0.48 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) 1.59 6.22 -8.37 0 3 0 39 201.225 3 ↓

Analogs

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Popular Name: Aacocf3 Aacocf3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-2-E Anandamide Amidohydrolase (cluster #2 Of 7), Eukaryotic Eukaryotes 3700 0.30 Binding ≤ 10μM
MGLL-5-E Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic Eukaryotes 6457 0.29 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
PA24B-2-E Phospholipase A2 Group 1VB (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
PA24C-2-E Cytosolic Phospholipase A2 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 420 0.36 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) 7.27 15.35 -4.57 0 1 0 17 356.472 15 ↓

Analogs

6251342
6251342

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Popular Name: N-Benzylmaleimide N-Benzylmaleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5140 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) 1.38 5.46 -8.05 0 3 0 39 187.198 2 ↓

Analogs

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Popular Name: Bismaleimide Bismaleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2240 0.29 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) 2.15 9.63 -18.44 0 6 0 78 358.353 4 ↓

Analogs

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Popular Name: LY2183240 LY2183240

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-7-E Anandamide Amidohydrolase (cluster #7 Of 7), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 55 0.44 Binding ≤ 10μM
Z80420-2-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 15 0.48 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) 3.08 9.01 -7.88 0 6 0 64 307.357 3 ↓

Analogs

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Popular Name: N-Arachidonylmaleimide N-Arachidonylmaleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-6-E Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic Eukaryotes 2180 0.29 Binding ≤ 10μM
MGLL-5-E Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic Eukaryotes 140 0.36 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) 6.64 15.22 -8.41 0 3 0 39 369.549 15 ↓

Analogs

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Popular Name: 1-(2-Chloro-phenyl)-pyrrole-2,5-dione 1-(2-Chloro-phenyl)-pyrrole-2,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4170 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) 1.90 5.78 -11.74 0 3 0 39 207.616 1 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-1H-pyrrole-2,5-dione 1-(4-chlorophenyl)-1H-pyrrole-2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 7240 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) 1.74 5.37 -8.09 0 3 0 39 207.616 1 ↓

Analogs

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Popular Name: 1-(3-iodophenyl)-1H-pyrrole-2,5-dione 1-(3-iodophenyl)-1H-pyrrole-2,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2240 0.56 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) 2.33 0.5 -8.9 0 3 0 39 299.067 1 ↓

Analogs

6665364
6665364

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Popular Name: 1-(2-methoxyphenyl)-1h-pyrrole-2,5-dione 1-(2-methoxyphenyl)-1h-pyrrole-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 6920 0.48 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) 1.28 4.4 -13.68 0 4 0 48 203.197 2 ↓

Analogs

36683010
36683010

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Popular Name: 1-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione 1-(3-methoxyphenyl)-2,5-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 6600 0.48 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) 1.31 4.15 -11.78 0 4 0 48 203.197 2 ↓

Analogs

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Popular Name: N-(4-Bromophenyl)maleimide N-(4-Bromophenyl)maleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4370 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) 1.87 0.57 -8.06 0 3 0 39 252.067 1 ↓

Analogs

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Popular Name: 1-(2-iodophenyl)-3-pyrroline-2,5-quinone 1-(2-iodophenyl)-3-pyrroline-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5010 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) 2.31 1.1 -10.82 0 3 0 39 299.067 1 ↓

Analogs

41654786
41654786

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Popular Name: 1-(3-METHYLPHENYL)-1H-PYRROLE-2,5-DIONE 1-(3-METHYLPHENYL)-1H-PYRROLE-2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2750 0.56 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) 1.70 5.52 -9.82 0 3 0 39 187.198 1 ↓

Analogs

2511871
2511871

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Popular Name: 1,6-Bismaleimidohexane 1,6-Bismaleimidohexane

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 1700 0.40 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) 0.81 5.83 -14.76 0 6 0 78 276.292 7 ↓

Analogs

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Popular Name: 1-(2-phenylphenyl)pyrrole-2,5-dione 1-(2-phenylphenyl)pyrrole-2,5-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 1550 0.43 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) 3.02 2.3 -12.6 0 3 0 39 249.269 2 ↓

Analogs

1591996
1591996

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Popular Name: DNC009972 DNC009972

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-7-E Anandamide Amidohydrolase (cluster #7 Of 7), Eukaryotic Eukaryotes 5890 0.39 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 1620 0.43 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) 2.86 1.87 -10.34 0 3 0 39 249.269 2 ↓

Analogs

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Popular Name: 1-(3-phenylphenyl)-3-pyrroline-2,5-quinone 1-(3-phenylphenyl)-3-pyrroline-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2340 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) 3.04 8.27 -11.14 0 3 0 39 249.269 2 ↓

Analogs

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Popular Name: 1-(4-Methoxyphenyl)-1H-pyrrole-2,5-dione 1-(4-Methoxyphenyl)-1H-pyrrole-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5750 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) 1.12 4.14 -9.86 0 4 0 48 203.197 2 ↓

Analogs

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Popular Name: 1-(3-ethylphenyl)pyrrole-2,5-dione 1-(3-ethylphenyl)pyrrole-2,5-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4680 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) 2.16 6.27 -10.39 0 3 0 39 201.225 2 ↓

Analogs

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Popular Name: 1-(4-propylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione 1-(4-propylphenyl)-2,5-dihydro-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5890 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) 2.37 1.93 -9.11 0 3 0 39 215.252 3 ↓

Analogs

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Popular Name: 1-(2-isopropylphenyl)pyrrole-2,5-dione 1-(2-isopropylphenyl)pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 7860 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) 2.26 7.42 -11.87 0 3 0 39 215.252 2 ↓

Analogs

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Popular Name: Dimethyldiphenylthiuram disulfide Dimethyldiphenylthiuram disulfide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 741 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) 5.60 -0.23 -14.17 0 2 0 6 364.586 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAY10499 CAY10499

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 78 0.38 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 20 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) 2.75 -0.8 -11.72 1 8 0 95 355.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bis(4-methyl-1-piperazinylthiocarbonyl) disulfide Bis(4-methyl-1-piperazinylthioca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 110 0.49 Binding ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 350 0.45 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 330 0.45 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 3000 0.39 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) 1.99 7.58 -51.59 1 4 1 14 351.612 5 ↓
Mid Mid (pH 6-8) 1.99 5.18 -12.09 0 4 0 13 350.604 5 ↓
Lo Low (pH 4.5-6) 1.99 10.42 -97.88 2 4 2 15 352.62 5 ↓

Analogs

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Popular Name: N,N'-1,3-PhenylenediMaleiMide N,N'-1,3-PhenylenediMaleiMide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2030 0.40 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) 0.58 1.45 -17.91 0 6 0 78 268.228 2 ↓

Analogs

34349365
34349365

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Popular Name: 1,1'-Dithiobis(piperidine); 1,1'-Dithiodipiperidine; BRN 0115167; Bispiperidino disulfide; LS-115303; N,N'-Dipiperidino-disulfid [German]; N,N'-Dithiobis(piperidine); Piperidine, 1,1'-dithiodi-; Piperidine, 1,1-dithiobis-; Piperidino disulfide 1,1'-Dithiobis(piperidine); 1,1'…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-7-E Monoglyceride Lipase (cluster #7 Of 7), Eukaryotic Eukaryotes 9550 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) 3.16 -3.52 -2.43 0 2 0 6 232.418 3 ↓

Analogs

34427790
34427790

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Popular Name: 1-(2-Ethylphenyl)-1H-pyrrole-2,5-dione 1-(2-Ethylphenyl)-1H-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2000 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) 2.14 2.23 -10.79 0 3 0 39 201.225 2 ↓

Analogs

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Popular Name: N-(3-Fluoro-phenyl)maleimide N-(3-Fluoro-phenyl)maleimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2390 0.56 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) 1.41 4.92 -9.89 0 3 0 39 191.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009977 DNC009977

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-5-E Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic Eukaryotes 1950 0.36 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) -0.96 -0.72 -18.38 0 8 0 96 308.29 9 ↓

Analogs

2169111
2169111

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Popular Name: N,N'-1,4-PHENYLENEDIMALEIMIDE N,N'-1,4-PHENYLENEDIMALEIMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2220 0.40 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) 0.18 1.45 -15.84 0 6 0 78 268.228 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Isopropylphenyl)-1H-pyrrole-2,5-dione 1-(4-Isopropylphenyl)-1H-pyrrole…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2880 0.48 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) 2.57 2.13 -9.11 0 3 0 39 215.252 2 ↓

Analogs

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Popular Name: JZL184 JZL184

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABHD6-1-E Monoacylglycerol Lipase ABHD6 (cluster #1 Of 1), Eukaryotic Eukaryotes 3270 0.20 Binding ≤ 10μM
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 4690 0.20 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.30 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) 4.07 9.64 -19.81 1 11 0 133 520.494 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Ethylphenyl)-1H-pyrrole-2,5-dione 1-(4-Ethylphenyl)-1H-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2820 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) 1.98 6.3 -9.31 0 3 0 39 201.225 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-o-Tolyl-pyrrole-2,5-dione 1-o-Tolyl-pyrrole-2,5-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2690 0.56 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) 1.67 6.03 -11.26 0 3 0 39 187.198 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-Chloro-phenyl)-pyrrole-2,5-dione 1-(3-Chloro-phenyl)-pyrrole-2,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2820 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) 1.93 5.37 -9.27 0 3 0 39 207.616 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromophenyl)-1H-pyrrole-2,5-dione 1-(2-bromophenyl)-1H-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2920 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) 2.03 1.09 -11.61 0 3 0 39 252.067 1 ↓

Analogs

36752490
36752490

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Popular Name: 1-(2-Fluorophenyl)-1H-pyrrole-2,5-dione 1-(2-Fluorophenyl)-1H-pyrrole-2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4470 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) 1.39 5.1 -13.15 0 3 0 39 191.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-iodophenyl)-1H-pyrrole-2,5-dione 1-(4-iodophenyl)-1H-pyrrole-2,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4340 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) 2.14 0.49 -7.93 0 3 0 39 299.067 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-FLUORO-PHENYL)-PYRROLE-2,5-DIONE 1-(4-FLUORO-PHENYL)-PYRROLE-2,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5180 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) 1.22 4.91 -8.33 0 3 0 39 191.161 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-1h-pyrrole-2,5-dione 1-(3-bromophenyl)-1h-pyrrole-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 4270 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) 2.06 0.57 -9.2 0 3 0 39 252.067 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lutiram Lutiram

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 912 0.53 Binding ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 380 0.56 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 280 0.57 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 250 0.58 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) 3.02 8.95 -15.11 0 2 0 6 292.52 5 ↓

Analogs

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Popular Name: Cyclohexyl [1,1'-biphenyl]-3-ylcarbamate Cyclohexyl [1,1'-biphenyl]-3-ylc…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 5754 0.33 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 10000 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) 5.32 9.69 -7.11 1 3 0 38 295.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Disulfiram Disulfiram

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 1259 0.52 Binding ≤ 10μM
TRPA1-6-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 3000 0.48 Functional ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 3981 0.47 Functional ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 3 0.75 Functional ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 3900 0.47 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 100 0.61 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 170 0.59 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 320 0.57 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) 3.71 10.59 -14.87 0 2 0 6 296.552 9 ↓

Parameters Provided:

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

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