UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36215449
36215449

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Popular Name: (1S)-1-(methylBLAHyl)ethanol (1S)-1-(methylBLAHyl)ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 14 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) 3.44 7.76 -38.92 2 2 1 25 286.439 1 ↓

Analogs

36215446
36215446

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Popular Name: (1R)-1-(methylBLAHyl)ethanol (1R)-1-(methylBLAHyl)ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 14 0.52 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 14 0.52 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 14 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) 3.44 7.72 -39.82 2 2 1 25 286.439 1 ↓

Analogs

39395225
39395225
39395230
39395230
40640798
40640798
5167618
5167618

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Popular Name: 1-(methylBLAHyl)ethanone 1-(methylBLAHyl)ethanone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 210 0.45 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 210 0.45 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 210 0.45 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 210 0.45 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 210 0.45 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 210 0.45 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 210 0.45 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 210 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) 3.78 10.05 -45.49 1 2 1 22 284.423 1 ↓

Analogs

60219709
60219709

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Popular Name: N-(cyclohexylmethyl)-6-phenyl-N-BLAHyl-hexanamide N-(cyclohexylmethyl)-6-phenyl-N-…

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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) 8.23 19.14 -40.44 2 3 1 37 513.79 9 ↓

Analogs

60219705
60219705

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Popular Name: N-(cyclohexylmethyl)-6-phenyl-N-BLAHyl-hexanamide N-(cyclohexylmethyl)-6-phenyl-N-…

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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) 8.23 18.95 -41.8 2 3 1 37 513.79 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-tetrahydrofuran-2-yl]methylBLAHol [(2S)-tetrahydrofuran-2-yl]methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.27 0.56 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.15 0.57 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.15 0.57 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.1 0.58 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.1 0.58 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.27 0.56 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.15 0.57 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.15 0.57 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.1 0.58 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.1 0.58 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) 3.77 7.81 -36.23 2 3 1 34 328.476 2 ↓

Analogs

34326040
34326040

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Popular Name: cyclopropylmethylBLAHol cyclopropylmethylBLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 13 0.50 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 480 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.1 0.64 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 13 0.50 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 480 0.40 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1100 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.19 0.62 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.8 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) 4.27 8.76 -39.51 2 2 1 25 298.45 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutylmethylBLAHol cyclobutylmethylBLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 55 0.44 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 55 0.44 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 60 0.44 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 55 0.44 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 60 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 9.45 -40.72 2 2 1 25 312.477 2 ↓

Analogs

38228239
38228239

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Popular Name: 10-(cyclobutylmethylBLAHyl)oxy-10-oxo-decanoic 10-(cyclobutylmethylBLAHyl)oxy-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.30 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 28 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 18 0.30 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.29 0.37 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.71 0.36 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 18 0.30 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.29 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.71 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.8 0.33 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3 0.33 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) 7.08 18.68 -81.56 1 5 0 71 495.704 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutylmethyl(ethyl)BLAHol cyclobutylmethyl(ethyl)BLAHol

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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) 5.19 9.92 -45.07 2 2 1 25 340.531 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclobutylmethyl(ethyl)BLAHol cyclobutylmethyl(ethyl)BLAHol

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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) 5.19 10.33 -41.65 2 2 1 25 340.531 3 ↓

Analogs

4394164
4394164

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Popular Name: (2S)-2-[(3-fluorophenyl)methoxyBLAHyl]propanamide (2S)-2-[(3-fluorophenyl)methoxyB…

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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) 5.29 10.11 -41.85 3 4 1 57 423.552 5 ↓

Analogs

38601927
38601927
17933
17933
3801205
3801205

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Popular Name: N,N-trimethylBLAHamine N,N-trimethylBLAHamine

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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) 3.98 10.17 -36 1 2 1 8 285.455 1 ↓

Analogs

38601926
38601926
17933
17933

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Popular Name: N,N-trimethylBLAHamine N,N-trimethylBLAHamine

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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) 3.98 9.96 -37.04 1 2 1 8 285.455 1 ↓

Analogs

38601989
38601989

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Popular Name: methoxyBLAHcarbaldehyde methoxyBLAHcarbaldehyde

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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) 3.32 7.92 -9.53 0 3 0 30 285.387 1 ↓

Analogs

38601988
38601988

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Popular Name: methoxyBLAHcarbaldehyde methoxyBLAHcarbaldehyde

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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) 3.32 7.63 -9.59 0 3 0 30 285.387 1 ↓

Parameters Provided:

ring.id = 86706
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 = 86706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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