UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[bis(2-chloroethyl)amino]-N-[cyclopropylmethyl(dihydroxy)BLAHyl]acetamide 2-[bis(2-chloroethyl)amino]-N-[c…

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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 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.8 0.34 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 6.75 -101.75 5 7 2 88 526.505 9 ↓
Hi High (pH 8-9.5) 3.02 3.1 -12.16 3 7 0 85 524.489 9 ↓
Mid Mid (pH 6-8) 3.02 4.69 -53.1 4 7 1 86 525.497 9 ↓

Analogs

34594445
34594445
34594446
34594446

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[hydroxy(methyl)BLAHyl]oxy-tetrahydropyran-3,4,5-triol (2S,3S,4R,5R,6S)-2-(hydroxymethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.21 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.21 0.42 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) -0.10 -1.28 -55.5 6 9 1 133 450.508 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[hydroxy(methyl)BLAHyl]oxy-tetrahydropyran-2-carboxylic (2R,3S,4R,5R,6S)-3,4,5-trihydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 0.41 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 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) -0.22 2.17 -92.29 5 10 0 153 463.483 3 ↓

Analogs

36215760
36215760
2539826
2539826

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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 1 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 82 0.30 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 5.71 -62.47 4 8 1 110 455.531 6 ↓

Analogs

36215763
36215763
36215765
36215765
36215776
36215776
36215780
36215780
29544392
29544392

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 21 0.31 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) 2.53 7.44 -61.94 4 8 1 110 483.585 8 ↓

Analogs

36215765
36215765
36215776
36215776
36215780
36215780
36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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 1 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 13 0.32 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) 2.03 6.64 -62.16 4 8 1 110 469.558 7 ↓

Analogs

36215776
36215776
36215780
36215780
36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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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 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 7 0.32 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) 3.09 8.22 -61.9 4 8 1 110 497.612 9 ↓

Analogs

36215774
36215774

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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
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
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.3 0.34 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 9.72 -58.96 4 8 1 110 531.629 8 ↓

Analogs

36215768
36215768

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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
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
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.3 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.34 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.3 0.34 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 9.68 -63.43 4 8 1 110 531.629 8 ↓

Analogs

36215780
36215780
36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: phenethyl phenethyl

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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
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
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 70.1 0.25 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) 3.46 10.51 -58.97 4 8 1 110 545.656 9 ↓

Analogs

36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: phenethyl phenethyl

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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
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
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.35 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 70.1 0.25 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 70.1 0.25 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) 3.46 10.46 -62.91 4 8 1 110 545.656 9 ↓

Analogs

36215820
36215820

Draw Identity 99% 90% 80% 70%

Popular Name: (4-azido-N-methyl-anilino)-(cyclopropylmethyl)BLAHdiol (4-azido-N-methyl-anilino)-(cycl…

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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 1 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 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) 4.94 5.91 -46.53 3 8 1 107 474.585 5 ↓

Analogs

36215819
36215819

Draw Identity 99% 90% 80% 70%

Popular Name: (4-azido-N-methyl-anilino)-(cyclopropylmethyl)BLAHdiol (4-azido-N-methyl-anilino)-(cycl…

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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 1 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 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) 4.94 5.72 -52.29 3 8 1 107 474.585 5 ↓

Analogs

36215829
36215829

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[cyclopropylmethyl(dihydroxy)BLAHyl]-methyl-amino]benzenediazonium 4-[[cyclopropylmethyl(dihydroxy)…

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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 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.6 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.7 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.6 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.7 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.6 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.7 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.6 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.7 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) -0.30 6.42 -72.86 3 7 2 86 460.578 4 ↓

Analogs

36215826
36215826

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[cyclopropylmethyl(dihydroxy)BLAHyl]-methyl-amino]benzenediazonium 4-[[cyclopropylmethyl(dihydroxy)…

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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 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.6 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.7 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.6 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.7 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.6 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.7 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.6 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.7 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) -0.30 6.22 -77.82 3 7 2 86 460.578 4 ↓

Analogs

34374581
34374581
34983203
34983203
34985084
34985084
34985085
34985085
36221109
36221109

Draw Identity 99% 90% 80% 70%

Popular Name: N-(dihydroxy-methyl-BLAHyl)acetamide N-(dihydroxy-methyl-BLAHyl)aceta…

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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 480 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6400 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 180 0.38 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.35 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6400 0.29 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 180 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 66.8 0.40 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 66.8 0.40 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) 0.44 2.24 -54 4 6 1 83 345.419 1 ↓
Hi High (pH 8-9.5) 0.44 0.01 -9.42 3 6 0 82 344.411 1 ↓

Analogs

29568972
29568972
49771295
49771295
49771296
49771296
49771297
49771297
49771298
49771298

Draw Identity 99% 90% 80% 70%

Popular Name: (9E,12E,15E)-N-(cyclopropylmethyl-dihydroxy-BLAHyl)octadeca-9,12,15-trienamide (9E,12E,15E)-N-(cyclopropylmethy…

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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) 7.55 15.05 -53.84 4 6 1 83 603.868 16 ↓
Hi High (pH 8-9.5) 7.55 12.93 -12.82 3 6 0 82 602.86 16 ↓

Analogs

40861489
40861489

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-cyclohexyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-prop-2-enamide (E)-3-cyclohexyl-N-[cyclopropylm…

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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) 3.84 9.52 -59.32 3 6 1 74 493.668 5 ↓
Hi High (pH 8-9.5) 3.84 7.41 -16.56 2 6 0 73 492.66 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-3-phenyl-prop-2-enamide (E)-N-[cyclopropylmethyl(dihydro…

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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 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.42 0.36 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) 3.87 9.12 -60.85 3 6 1 74 487.62 5 ↓
Hi High (pH 8-9.5) 3.87 7 -18.07 2 6 0 73 486.612 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-3-phenyl-propanamide N-[cyclopropylmethyl(dihydroxy)B…

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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) 3.84 9.44 -58.81 3 6 1 74 489.636 6 ↓
Hi High (pH 8-9.5) 3.84 7.32 -16.48 2 6 0 73 488.628 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[cyclopropylmethyl(hydroxy)BLAHyl]-3-(3-furyl)-N-methyl-prop-2-enamide (E)-N-[cyclopropylmethyl(hydroxy…

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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) 3.58 10.18 -65.64 2 6 1 67 461.582 5 ↓
Hi High (pH 8-9.5) 3.58 8.08 -19.39 1 6 0 66 460.574 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[cyclopropylmethyl(hydroxy)BLAHyl]-3-(3-furyl)-N-methyl-prop-2-enamide (E)-N-[cyclopropylmethyl(hydroxy…

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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 1), Eukaryotic Eukaryotes 27 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 27.2 0.31 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) 3.13 10.07 -57.32 2 6 1 67 461.582 5 ↓
Hi High (pH 8-9.5) 3.13 7.94 -16.36 1 6 0 66 460.574 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropylmethyl(dihydroxy)BLAHyl] [cyclopropylmethyl(dihydroxy)BLA…

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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) 2.05 6.45 -58.51 3 7 1 84 415.51 4 ↓
Hi High (pH 8-9.5) 2.05 4.72 -12.63 2 7 0 82 414.502 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropylmethyl(dihydroxy)BLAHyl] [cyclopropylmethyl(dihydroxy)BLA…

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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) 1.52 3.9 -58.09 3 7 1 98 422.523 4 ↓
Hi High (pH 8-9.5) 1.52 2.18 -14.05 2 7 0 96 421.515 4 ↓

Analogs

39373768
39373768
16951834
16951834
27842353
27842353
27842360
27842360

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-bis(hydroxymethyl)-methoxy-methyl-BLAHol ethyl-bis(hydroxymethyl)-methoxy…

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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) 1.43 2.16 -57.55 4 6 1 84 390.5 4 ↓
Hi High (pH 8-9.5) 1.43 -0.09 -11.08 3 6 0 82 389.492 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(5-nitro-2-pyridyl)disulfanyl]BLAHdiol methyl-[(5-nitro-2-pyridyl)disul…

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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) 3.28 8 -49.69 3 8 1 113 474.584 4 ↓
Hi High (pH 8-9.5) 3.28 5.76 -10.67 2 8 0 112 473.576 4 ↓

Analogs

60219443
60219443
60219445
60219445
60219449
60219449

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2S)-2-cyclopentyl-N-[cyclopropy…

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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) 3.91 6.98 -45.24 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.66 -5.13 3 6 0 82 480.649 5 ↓

Analogs

60219445
60219445
60219449
60219449
60219440
60219440

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2R)-2-cyclopentyl-N-[cyclopropy…

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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) 3.91 6.99 -44.74 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.7 -4.96 3 6 0 82 480.649 5 ↓

Analogs

60219449
60219449
60219440
60219440
60219443
60219443

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2S)-2-cyclopentyl-N-[cyclopropy…

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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) 3.91 7.35 -60.27 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 6.05 -10.79 3 6 0 82 480.649 5 ↓

Analogs

60219440
60219440
60219443
60219443
60219445
60219445

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2R)-2-cyclopentyl-N-[cyclopropy…

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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) 3.91 7.18 -66.94 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.86 -17.1 3 6 0 82 480.649 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2.02 0.31 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 0.32 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2.02 0.31 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 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) 5.07 10.9 -51.02 3 7 1 81 535.705 10 ↓
Hi High (pH 8-9.5) 5.07 8.65 -11.11 2 7 0 80 534.697 10 ↓
Mid Mid (pH 6-8) 5.07 12.08 -103.31 4 7 2 86 536.713 10 ↓

Analogs

34983203
34983203

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[hydroxy-methyl-(3-phenylpropoxy)BLAHyl]amino]acetic 2-[[hydroxy-methyl-(3-phenylprop…

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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 1 0.36 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_RAT P33533 Delta Opioid Receptor, Rat 0.73 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.19 0.39 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.73 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.19 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) 2.35 10.58 -79.8 4 7 1 100 479.597 8 ↓
Hi High (pH 8-9.5) 2.35 9.64 -77.16 3 7 0 95 478.589 8 ↓
Hi High (pH 8-9.5) 2.35 7.4 -46.82 2 7 -1 94 477.581 8 ↓

Analogs

34983203
34983203

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[hydroxy-methyl-(3-phenylpropoxy)BLAHyl]amino]acetic 2-[[hydroxy-methyl-(3-phenylprop…

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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 1 0.36 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_RAT P33533 Delta Opioid Receptor, Rat 0.81 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.16 0.39 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.81 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.16 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) 2.35 9.99 -84.38 4 7 1 100 479.597 8 ↓
Hi High (pH 8-9.5) 2.35 8.83 -87.23 3 7 0 95 478.589 8 ↓
Hi High (pH 8-9.5) 2.35 6.59 -54.3 2 7 -1 94 477.581 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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 1 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.26 0.32 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 0.32 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.26 0.32 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 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) 5.07 11.96 -47.67 3 7 1 81 535.705 10 ↓
Hi High (pH 8-9.5) 5.07 9.72 -8.91 2 7 0 80 534.697 10 ↓
Mid Mid (pH 6-8) 5.07 12.65 -99.56 4 7 2 86 536.713 10 ↓

Analogs

49872485
49872485
40429324
40429324

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopropylmethyl(dihydroxy)BLAHyl]naphthalene-2-carboxamide N-[cyclopropylmethyl(dihydroxy)B…

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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 29 0.29 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 65 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 29.26 0.29 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 65.26 0.27 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 55.6 0.27 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 29.26 0.29 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 65.26 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 55.6 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) 4.17 8.41 -56.39 4 6 1 83 497.615 4 ↓

Analogs

36221923
36221923
36221925
36221925

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Popular Name: [methoxy(methyl)BLAHyl] [methoxy(methyl)BLAHyl]

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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) -0.41 4.31 -90.03 1 7 0 89 381.45 3 ↓

Analogs

36221935
36221935

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Popular Name: [methyl(sulfooxy)BLAHyl] [methyl(sulfooxy)BLAHyl]

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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) 1.40 9.22 -95.54 1 8 0 106 471.531 5 ↓

Analogs

36221923
36221923
36221925
36221925

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy(methyl)BLAHyl] [hydroxy(methyl)BLAHyl]

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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) -0.72 2.14 -91.24 2 7 0 100 367.423 2 ↓

Analogs

36221927
36221927

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Popular Name: [methyl(sulfooxy)BLAHyl] [methyl(sulfooxy)BLAHyl]

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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) -0.91 5.6 -80.22 1 8 0 106 409.46 4 ↓

Analogs

36221927
36221927

Draw Identity 99% 90% 80% 70%

Popular Name: [methyl(sulfooxy)BLAHyl] [methyl(sulfooxy)BLAHyl]

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Activity (Go SEA)

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) -0.91 5.72 -91.33 1 8 0 106 409.46 4 ↓

Parameters Provided:

ring.id = 62026
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 = 62026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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