UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36215856
36215856

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Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[4-(pentanimidoylamino)butylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 116 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2130 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.1 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.1 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2130 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.00 14.02 -88.37 7 8 2 120 659.96 17 ↓

Analogs

36215855
36215855

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Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[4-(pentanimidoylamino)butylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 116 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2130 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.1 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.1 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2130 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.00 14.84 -92.46 7 8 2 120 659.96 17 ↓

Analogs

36215863
36215863
36215926
36215926
36215932
36215932

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Popular Name: (1R,2S)-N-[(1R)-1-[5-(butanimidoylamino)pentylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl (1R,2S)-N-[(1R)-1-[5-(butanimido…

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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 156 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 155.8 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 155.8 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2000 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.00 14.9 -86.44 7 8 2 120 659.96 17 ↓

Analogs

36215926
36215926
36215932
36215932
36215862
36215862

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-[5-(butanimidoylamino)pentylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl (1R,2S)-N-[(1S)-1-[5-(butanimido…

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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 156 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 155.8 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 155.8 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2000 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.00 14.18 -90.85 7 8 2 120 659.96 17 ↓

Analogs

36215870
36215870
36215884
36215884
36215886
36215886
36215919
36215919
36215922
36215922

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Popular Name: (1R,2R)-N-[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1- (1R,2R)-N-[(1S)-1-(4-guanidinobu…

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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 250 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2950 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 249.5 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 249.5 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2950 0.17 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) 4.32 11.66 -82.51 9 9 2 149 618.867 13 ↓

Analogs

36215884
36215884
36215886
36215886
36215919
36215919
36215922
36215922
36215866
36215866

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Popular Name: (1R,2R)-N-[(1S)-1-(4-guanidinobutylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1- (1R,2R)-N-[(1S)-1-(4-guanidinobu…

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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 250 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2950 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 249.5 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 249.5 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2950 0.17 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) 4.32 11.5 -83.78 9 9 2 149 618.867 13 ↓

Analogs

36215876
36215876

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Popular Name: (1R,2R)-N-[(1S)-1-(3-guanidinopropylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1 (1R,2R)-N-[(1S)-1-(3-guanidinopr…

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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 280 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2430 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 279.7 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 279.7 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2430 0.18 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) 4.05 11.45 -83.91 9 9 2 149 604.84 12 ↓

Analogs

36215873
36215873

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Popular Name: (1R,2R)-N-[(1S)-1-(3-guanidinopropylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1 (1R,2R)-N-[(1S)-1-(3-guanidinopr…

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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 280 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2430 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 279.7 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 279.7 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2430 0.18 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) 4.05 11.29 -85.27 9 9 2 149 604.84 12 ↓

Analogs

36215880
36215880

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Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[3-(pentanimidoylamino)propylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 139 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2230 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2230 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.72 14.12 -92.05 7 8 2 120 645.933 16 ↓

Analogs

36215878
36215878

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Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[3-(pentanimidoylamino)propylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 139 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2230 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2230 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.72 13.42 -94.73 7 8 2 120 645.933 16 ↓

Analogs

36215886
36215886
36215919
36215919
36215922
36215922
36215866
36215866

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Popular Name: (1R,2R)-N-[(1S)-1-(5-guanidinopentylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1 (1R,2R)-N-[(1S)-1-(5-guanidinope…

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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 216 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 216.1 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 216.1 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2790 0.17 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) 4.83 12.44 -80.79 9 9 2 149 632.894 14 ↓

Analogs

36215919
36215919
36215922
36215922
36215866
36215866

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Popular Name: (1R,2R)-N-[(1S)-1-(5-guanidinopentylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1 (1R,2R)-N-[(1S)-1-(5-guanidinope…

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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 216 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2790 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 216.1 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 216.1 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2790 0.17 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) 4.83 12.28 -82.1 9 9 2 149 632.894 14 ↓

Analogs

36215892
36215892
36215895
36215895
36215897
36215897
36215957
36215957
36215960
36215960

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Popular Name: (1R,2R)-N-[(1S)-1-(6-aminohexylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phen (1R,2R)-N-[(1S)-1-(6-aminohexylc…

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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 3420 0.17 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 242 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3080 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 242.1 0.21 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3420 0.17 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 242.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3080 0.18 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) 5.40 12.02 -90.67 7 7 2 111 604.88 14 ↓

Analogs

36215895
36215895
36215897
36215897
36215957
36215957
36215960
36215960
36215889
36215889

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Popular Name: (1R,2R)-N-[(1S)-1-(6-aminohexylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phen (1R,2R)-N-[(1S)-1-(6-aminohexylc…

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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 3420 0.17 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 242 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3080 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 242.1 0.21 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3420 0.17 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 242.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3080 0.18 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) 5.40 11.86 -92 7 7 2 111 604.88 14 ↓

Analogs

36215897
36215897
36215957
36215957
36215960
36215960
36215889
36215889

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Popular Name: (1R,2R)-N-[(1S)-1-(5-aminopentylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phe (1R,2R)-N-[(1S)-1-(5-aminopentyl…

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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 277 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3250 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 276.5 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 276.5 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3250 0.18 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) 4.90 11.24 -92.18 7 7 2 111 590.853 13 ↓

Analogs

36215957
36215957
36215960
36215960
36215889
36215889

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(5-aminopentylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phe (1R,2R)-N-[(1S)-1-(5-aminopentyl…

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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 277 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3250 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 276.5 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 276.5 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3250 0.18 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) 4.90 11.08 -93.48 7 7 2 111 590.853 13 ↓

Analogs

36215903
36215903
36215908
36215908
36215911
36215911
36215949
36215949
36215953
36215953

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Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[5-(propanimidoylamino)pentylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 149 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2210 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 149 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 149 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2210 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.44 14.12 -85.72 7 8 2 120 645.933 16 ↓

Analogs

36215908
36215908
36215911
36215911
36215949
36215949
36215953
36215953
36215899
36215899

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[5-(propanimidoylamino)pentylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 149 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2210 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 149 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 149 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2210 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.44 13.41 -90.14 7 8 2 120 645.933 16 ↓

Analogs

36215911
36215911
36215949
36215949
36215953
36215953
36215899
36215899
36215903
36215903

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[4-(propanimidoylamino)butylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 192 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 191.5 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 191.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2200 0.17 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) 5.93 13.34 -88.17 7 8 2 120 631.906 15 ↓

Analogs

36215949
36215949
36215953
36215953
36215899
36215899
36215903
36215903

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[4-(propanimidoylamino)butylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 192 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 191.5 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 191.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2200 0.17 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) 5.93 12.63 -92.14 7 8 2 120 631.906 15 ↓

Analogs

36215917
36215917

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[3-(propanimidoylamino)propylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 254 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4980 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 254.1 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 254.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4980 0.16 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) 5.66 12.57 -90.47 7 8 2 120 617.879 14 ↓

Analogs

36215915
36215915

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[3-(propanimidoylamino)propylcarbamoy (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 254 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4980 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 254.1 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 254.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4980 0.16 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) 5.66 11.86 -93.25 7 8 2 120 617.879 14 ↓

Analogs

36215922
36215922
36215866
36215866

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(6-guanidinohexylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1- (1R,2R)-N-[(1S)-1-(6-guanidinohe…

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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 2830 0.17 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 139 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2630 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2830 0.17 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2630 0.17 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) 5.33 13.22 -80.1 9 9 2 149 646.921 15 ↓

Analogs

36215866
36215866

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(6-guanidinohexylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1- (1R,2R)-N-[(1S)-1-(6-guanidinohe…

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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 2830 0.17 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 139 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2630 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2830 0.17 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 138.9 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2630 0.17 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) 5.33 13.06 -81.46 9 9 2 149 646.921 15 ↓

Analogs

36215932
36215932
36215862
36215862
36215863
36215863

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[4-(butanimidoylamino)butylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl] (1R,2S)-N-[(1R)-1-[4-(butanimido…

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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 204 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2280 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 203.5 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 203.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2280 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.49 14.11 -88.94 7 8 2 120 645.933 16 ↓

Analogs

36215862
36215862
36215863
36215863

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-[4-(butanimidoylamino)butylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl] (1R,2S)-N-[(1S)-1-[4-(butanimido…

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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 204 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2280 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 203.5 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 203.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2280 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.49 13.41 -92.97 7 8 2 120 645.933 16 ↓

Analogs

36215939
36215939

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(3-aminopropylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phe (1R,2R)-N-[(1S)-1-(3-aminopropyl…

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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 367 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4220 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 367.3 0.22 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 367.3 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4220 0.18 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) 4.12 10.24 -96.51 7 7 2 111 562.799 11 ↓

Analogs

36215935
36215935

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(3-aminopropylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phe (1R,2R)-N-[(1S)-1-(3-aminopropyl…

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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 367 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4220 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 367.3 0.22 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 367.3 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4220 0.18 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) 4.12 10.08 -97.8 7 7 2 111 562.799 11 ↓

Analogs

36215945
36215945

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[3-(butanimidoylamino)propylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl (1R,2S)-N-[(1R)-1-[3-(butanimido…

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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 238 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3570 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 237.6 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 237.6 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3570 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.22 12.46 -89.93 7 8 2 120 631.906 15 ↓

Analogs

36215942
36215942

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-[3-(butanimidoylamino)propylcarbamoyl]-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl (1R,2S)-N-[(1S)-1-[3-(butanimido…

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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 238 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3570 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 237.6 0.20 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 237.6 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3570 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.22 13.3 -92.95 7 8 2 120 631.906 15 ↓

Analogs

36215953
36215953
36215899
36215899
36215903
36215903

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1R)-3-methyl-1-[6-(propanimidoylamino)hexylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 3550 0.16 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 117 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2940 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.5 0.20 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3550 0.16 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2940 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.94 14.02 -83.58 7 8 2 120 659.96 17 ↓

Analogs

36215899
36215899
36215903
36215903

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[hydroxy(dimethyl)BLAHyl]methyl]-N-[(1S)-3-methyl-1-[6-(propanimidoylamino)hexylcarbamoyl (1R,2S)-2-[[hydroxy(dimethyl)BLA…

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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 3550 0.16 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 117 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2940 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.5 0.20 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3550 0.16 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 116.5 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2940 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.94 14.85 -88.4 7 8 2 120 659.96 17 ↓

Analogs

36215960
36215960
36215889
36215889

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(4-aminobutylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phen (1R,2R)-N-[(1S)-1-(4-aminobutylc…

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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 382 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 382.1 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 382.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3400 0.18 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) 4.39 10.46 -93.37 7 7 2 111 576.826 12 ↓

Analogs

36215889
36215889

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1S)-1-(4-aminobutylcarbamoyl)-3-methyl-butyl]-2-[[hydroxy(dimethyl)BLAHyl]methyl]-1-phen (1R,2R)-N-[(1S)-1-(4-aminobutylc…

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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 382 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 382.1 0.21 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 382.1 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3400 0.18 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) 4.39 10.3 -94.62 7 7 2 111 576.826 12 ↓

Parameters Provided:

ring.id = 87130
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 = 87130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87130&filter.purchasability=annotated

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