UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2- (2S)-2-amino-3-(4-hydroxyphenyl)…

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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 124 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.31 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2445 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.9 0.38 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 124 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.7 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.9 0.38 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 124 0.29 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.7 0.31 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 25 0.32 Functional ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 19 0.33 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2400 0.24 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 2445 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 7.94 -15.37 4 6 0 95 438.531 5 ↓
Mid Mid (pH 6-8) 2.59 8.19 -54.82 5 6 1 97 439.539 5 ↓
Mid Mid (pH 6-8) 2.59 8.23 -34.49 5 6 1 96 439.539 5 ↓

Analogs

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Popular Name: (2S)-3-(4-acetylphenyl)-2-amino-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-y (2S)-3-(4-acetylphenyl)-2-amino-…

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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 30 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 413 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 413 0.26 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 30 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 413 0.26 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) 2.97 11.25 -16.97 3 6 0 92 464.569 6 ↓
Mid Mid (pH 6-8) 2.97 11.67 -56.87 4 6 1 94 465.577 6 ↓
Mid Mid (pH 6-8) 2.97 11.69 -38.25 4 6 1 93 465.577 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]b 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-…

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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 174 0.26 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 592 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 174 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 592 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 174 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 592 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.76 5.75 -21.64 5 8 0 135 501.612 6 ↓
Mid Mid (pH 6-8) 1.76 6.01 -67.36 6 8 1 137 502.62 6 ↓
Mid Mid (pH 6-8) 1.76 6.07 -69.36 6 8 1 137 502.62 6 ↓

Analogs

36216176
36216176

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Popular Name: (2S)-2-amino-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pheny (2S)-2-amino-1-[(3S)-3-(5-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 236 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1835 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 236 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 236 0.28 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1835 0.24 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) 3.29 11.27 -12.84 3 5 0 75 436.559 5 ↓
Mid Mid (pH 6-8) 3.29 11.61 -50.45 4 5 1 77 437.567 5 ↓
Mid Mid (pH 6-8) 3.29 11.5 -28.68 4 5 1 76 437.567 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propy N-[4-[(2S)-2-amino-3-oxo-3-[(3S)…

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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 342 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 356 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 342 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 356 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 342 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 356 0.24 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) 2.30 7.62 -51.87 3 8 -1 123 514.631 7 ↓
Hi High (pH 8-9.5) 2.30 7.74 -22.66 4 8 0 121 515.639 7 ↓
Mid Mid (pH 6-8) 2.30 7.95 -58.44 4 8 0 125 515.639 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-[4-(hydroxymethyl)phenyl]-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoqui (2S)-2-amino-3-[4-(hydroxymethyl…

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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 466 0.26 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 912 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 466 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 912 0.25 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 466 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 912 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 8.12 -15.45 4 6 0 95 452.558 6 ↓
Mid Mid (pH 6-8) 2.41 8.38 -52.11 5 6 1 97 453.566 6 ↓
Mid Mid (pH 6-8) 2.41 8.42 -33.84 5 6 1 96 453.566 6 ↓

Analogs

36216148
36216148

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H- (2S)-2-amino-3-(4-hydroxy-2,6-di…

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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
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.40 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.38 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.40 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.3 0.38 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.9 0.36 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 27 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) 3.35 9.15 -15.19 4 6 0 95 466.585 5 ↓
Mid Mid (pH 6-8) 3.35 9.41 -50.14 5 6 1 97 467.593 5 ↓
Mid Mid (pH 6-8) 3.35 9.31 -34.31 5 6 1 96 467.593 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-3-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-ox 4-[(2S)-2-amino-3-[(3S)-3-(5-met…

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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 752 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1335 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 752 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 752 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1335 0.23 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) 3.05 11.69 -16.25 3 6 0 99 461.569 5 ↓
Mid Mid (pH 6-8) 3.05 12 -63.17 4 6 1 100 462.577 5 ↓
Mid Mid (pH 6-8) 3.05 11.92 -36.8 4 6 1 100 462.577 5 ↓

Analogs

36216159
36216159

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Popular Name: (2S)-2-amino-3-phenyl-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1 (2S)-2-amino-3-phenyl-1-[(3S)-3-…

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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 266 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 443 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 266 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 443 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 266 0.29 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 443 0.28 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) 3.07 10.86 -13 3 5 0 75 422.532 5 ↓
Mid Mid (pH 6-8) 3.07 11.17 -46.7 4 5 1 77 423.54 5 ↓
Mid Mid (pH 6-8) 3.07 11.2 -32.31 4 5 1 76 423.54 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]b 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-…

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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 5200 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 5200 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 5800 0.21 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) 2.98 11.33 -57.07 3 7 -1 115 465.533 6 ↓
Mid Mid (pH 6-8) 2.98 11.62 -82.32 4 7 0 117 466.541 6 ↓
Mid Mid (pH 6-8) 2.98 11.66 -70.28 4 7 0 116 466.541 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]b 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-…

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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 23 0.31 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 155 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.3 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 23 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.3 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 23 0.31 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 3 0.34 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 155 0.27 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) 1.89 7.57 -18.53 5 7 0 118 465.557 6 ↓
Mid Mid (pH 6-8) 1.89 7.83 -62.73 6 7 1 120 466.565 6 ↓
Mid Mid (pH 6-8) 1.89 7.9 -40.44 6 7 1 119 466.565 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(4-aminophenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquin (2S)-2-amino-3-(4-aminophenyl)-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 93 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 857 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 93 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 857 0.25 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 93 0.29 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 857 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 9.18 -13.39 5 6 0 101 451.574 5 ↓
Mid Mid (pH 6-8) 2.37 9.49 -49.89 6 6 1 103 452.582 5 ↓
Mid Mid (pH 6-8) 2.37 9.37 -28.77 6 6 1 102 452.582 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]- 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-…

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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 24 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.29 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.29 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 161 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 0.34 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 22 0.29 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 161 0.26 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) 2.64 8.77 -18.1 5 7 0 118 493.611 6 ↓
Mid Mid (pH 6-8) 2.64 9.03 -56.73 6 7 1 120 494.619 6 ↓
Mid Mid (pH 6-8) 2.64 8.94 -39.2 6 7 1 119 494.619 6 ↓

Parameters Provided:

ring.id = 87279
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 = 87279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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