UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,4R,5S)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7 (1R,4R,5S)-1-[[(1R)-cyclohex-2-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100256-1-O Proteasome (cluster #1 Of 1), Other Other 12 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100256 Z100256 Proteasome 12 0.48 Binding ≤ 1μM
Z100256 Z100256 Proteasome 12 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) 4.64 8.43 -9.2 1 4 0 55 319.445 7 ↓

Analogs

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Popular Name: [(1R)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]hexyl] [(1R)-1-[[(2S,3S)-3-hexyl-4-oxo-…

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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) 5.08 10.13 -12.37 1 6 0 82 355.475 15 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 100 0.30 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 2600 0.24 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 100 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) 8.37 16.05 -19.46 1 6 0 82 465.675 20 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 8600 0.20 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 6600 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 430 0.25 Binding ≤ 1μM
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 6600 0.20 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 8600 0.20 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 430 0.25 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) 8.99 18.92 -12.72 1 6 0 82 509.772 23 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 8600 0.20 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 6600 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 430 0.25 Binding ≤ 1μM
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 6600 0.20 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 8600 0.20 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 430 0.25 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) 8.99 18.54 -15.58 1 6 0 82 509.772 23 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 6000 0.21 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 16 0.31 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 6000 0.21 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 16 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) 9.00 18.2 -13.29 1 6 0 82 495.745 23 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 6000 0.21 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 16 0.31 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 6000 0.21 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 16 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) 9.00 18.53 -19.29 1 6 0 82 495.745 23 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 8400 0.20 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 460 0.25 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 8400 0.20 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 460 0.25 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) 8.79 18.05 -12.43 1 6 0 82 495.745 22 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 5700 0.22 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 35 0.31 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 5700 0.22 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 35 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) 8.80 17.47 -12.05 1 6 0 82 481.718 22 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 1900 0.25 Binding ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6400 0.23 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 600 0.27 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1900 0.25 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 6400 0.23 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 600 0.27 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) 8.07 15.67 -22.08 1 6 0 82 453.664 22 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 3100 0.24 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 43 0.32 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 3100 0.24 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 43 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) 8.37 15.86 -13.11 1 6 0 82 453.664 21 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 800 0.27 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 2300 0.25 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 800 0.27 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) 8.09 15.74 -12.95 1 6 0 82 453.664 21 ↓

Analogs

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Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.25 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
Z81245-4-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other Other 4800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 3000 0.25 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 2800 0.25 Binding ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 4800 0.24 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) 8.11 15.01 -13.51 1 6 0 82 439.637 21 ↓

Analogs

3986279
3986279

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Popular Name: (1S,4S,5R)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2. (1S,4S,5R)-1-[(R)-[(1R)-cyclohex…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 640 0.43 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 6100 0.37 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 1600 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 1600 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1200 0.41 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 6100 0.37 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) 1.65 2.36 -7.78 2 5 0 76 279.336 3 ↓

Analogs

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Popular Name: 4-ethyl-N-[(3S)-2-oxooxetan-3-yl]benzamide 4-ethyl-N-[(3S)-2-oxooxetan-3-yl…

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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) 1.76 4.24 -13.61 1 4 0 55 219.24 3 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]naphthalene-2-carboxamide N-[(3S)-2-oxooxetan-3-yl]naphtha…

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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) 2.02 5.07 -14.91 1 4 0 55 241.246 2 ↓

Analogs

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Popular Name: N-[(3R)-2-oxooxetan-3-yl]-3-phenyl-propanamide N-[(3R)-2-oxooxetan-3-yl]-3-phen…

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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) 1.45 4.31 -13.5 1 4 0 55 219.24 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.55 6.63 -16.47 1 6 0 82 313.309 5 ↓

Analogs

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Popular Name: N-[(2R,3S)-2-methyl-4-oxo-oxetan-3-yl]-3-phenyl-propanamide N-[(2R,3S)-2-methyl-4-oxo-oxetan…

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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) 1.82 5.88 -11.68 1 4 0 55 233.267 4 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]-3-phenyl-propanamide N-[(3S)-2-oxooxetan-3-yl]-3-phen…

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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) 1.45 4.29 -13.31 1 4 0 55 219.24 4 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]benzamide N-[(3S)-2-oxooxetan-3-yl]benzamide

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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) 0.84 2.8 -14.03 1 4 0 55 191.186 2 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]-7-phenyl-heptanamide N-[(3S)-2-oxooxetan-3-yl]-7-phen…

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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) 3.24 7.42 -14.32 1 4 0 55 275.348 8 ↓

Analogs

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Popular Name: N-[(2S,3R)-2-methyl-4-oxo-oxetan-3-yl]-3-phenyl-propanamide N-[(2S,3R)-2-methyl-4-oxo-oxetan…

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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) 1.82 5.78 -12.29 1 4 0 55 233.267 4 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]heptanamide N-[(3S)-2-oxooxetan-3-yl]heptana…

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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) 2.08 3.61 -13.15 1 4 0 55 199.25 6 ↓

Analogs

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Popular Name: (3R)-3-(4-phenylbutyl)oxetan-2-one (3R)-3-(4-phenylbutyl)oxetan-2-one

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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) 3.50 8.59 -8.16 0 2 0 26 204.269 5 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]naphthalene-1-carboxamide N-[(3S)-2-oxooxetan-3-yl]naphtha…

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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) 2.00 5.05 -15.78 1 4 0 55 241.246 2 ↓

Analogs

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Popular Name: N-[(3S)-2-oxooxetan-3-yl]-3-phenyl-benzamide N-[(3S)-2-oxooxetan-3-yl]-3-phen…

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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) 2.61 6.21 -16.12 1 4 0 55 267.284 3 ↓

Analogs

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Popular Name: 4-benzyloxy-N-[(3S)-2-oxooxetan-3-yl]benzamide 4-benzyloxy-N-[(3S)-2-oxooxetan-…

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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) 2.49 6.1 -15.12 1 5 0 65 297.31 5 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.00 17.28 -22.25 0 7 0 82 469.663 21 ↓
Hi High (pH 8-9.5) 6.75 16.61 -47.61 0 7 -1 88 468.655 20 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.00 17.2 -23.39 0 7 0 82 469.663 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.00 16.12 -12.61 0 7 0 82 469.663 21 ↓
Hi High (pH 8-9.5) 6.75 15.56 -38.45 0 7 -1 88 468.655 20 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.00 16.12 -11.19 0 7 0 82 469.663 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.38 15.99 -15.33 0 6 0 73 451.648 18 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.38 16.02 -17.92 0 6 0 73 451.648 18 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.38 16.13 -19.18 0 6 0 73 451.648 18 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.38 16.13 -13.88 0 6 0 73 451.648 18 ↓

Analogs

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Popular Name: methyl methyl

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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) 9.07 17.03 -14.89 2 6 0 96 521.783 22 ↓

Analogs

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Popular Name: methyl methyl

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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) 9.07 16.56 -8.71 2 6 0 96 521.783 22 ↓

Analogs

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Popular Name: methyl methyl

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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) 9.07 16.95 -14.61 2 6 0 96 521.783 22 ↓

Analogs

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Popular Name: methyl methyl

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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) 9.07 16.5 -8.67 2 6 0 96 521.783 22 ↓

Analogs

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Popular Name: [(1R,9E,12E)-1-methyloctadeca-9,12-dienyl] [(1R,9E,12E)-1-methyloctadeca-9,…

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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) 9.14 18.53 -16.84 1 6 0 82 505.74 21 ↓

Analogs

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Popular Name: [(1S,9E,12E)-1-methyloctadeca-9,12-dienyl] [(1S,9E,12E)-1-methyloctadeca-9,…

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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) 9.14 18.62 -17.12 1 6 0 82 505.74 21 ↓

Analogs

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Popular Name: [(1R,9E,12E)-1-methyloctadeca-9,12-dienyl] [(1R,9E,12E)-1-methyloctadeca-9,…

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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) 9.14 18.39 -15.5 1 6 0 82 505.74 21 ↓

Analogs

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Popular Name: [(1S,9E,12E)-1-methyloctadeca-9,12-dienyl] [(1S,9E,12E)-1-methyloctadeca-9,…

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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) 9.14 18.25 -15.42 1 6 0 82 505.74 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.82 18.34 -18.57 0 6 0 73 467.691 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.82 18.24 -14.95 0 6 0 73 467.691 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.82 16.82 -8.97 0 6 0 73 467.691 21 ↓

Analogs

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Popular Name: dodecyl dodecyl

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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) 8.82 17.76 -15.89 0 6 0 73 467.691 21 ↓

Parameters Provided:

ring.id = 68575
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 68575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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