UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4211963
4211963
11616956
11616956
11616957
11616957

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Popular Name: 786-723 786-723

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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) 3.38 0.08 -40.41 3 3 1 39 311.449 4 ↓

Analogs

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Popular Name: pin(e) pin(e)

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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) 4.68 2.48 -45.77 1 2 1 28 319.453 0 ↓

Analogs

3874849
3874849

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Popular Name: SCH-12679 SCH-12679

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 491 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 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) 3.15 9.68 -45.64 1 3 1 23 298.406 3 ↓
Hi High (pH 8-9.5) 3.15 7.37 -6.16 0 3 0 22 297.398 3 ↓

Analogs

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Popular Name: PR-0818-156A PR-0818-156A

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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) 2.64 -0.08 -47.68 3 4 1 48 327.448 5 ↓

Analogs

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Popular Name: 4-butyl-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide 4-butyl-N-methyl-N-(2,3,4,5-tetr…

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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) 4.39 9.76 -48.4 2 4 1 54 373.542 6 ↓

Analogs

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Popular Name: N-[5-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl] N-[5-[[7-[4-[(4-chlorophenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.91 11.57 -20.15 1 7 0 85 611.185 9 ↓
Mid Mid (pH 6-8) 5.91 13.57 -56.85 2 7 1 86 612.193 9 ↓

Analogs

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Popular Name: N-(8-benzyloxy-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-chlorophenyl)benzenesulfonami N-(8-benzyloxy-3-cyclobutyl-1,2,…

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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) 7.59 16.58 -47.93 2 5 1 60 574.166 8 ↓
Mid Mid (pH 6-8) 7.59 16.57 -62.9 1 5 0 62 573.158 8 ↓

Analogs

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Popular Name: ethylBLAHcarboxylic ethylBLAHcarboxylic

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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) 3.37 10.88 -57.42 2 4 0 60 322.408 2 ↓

Analogs

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Popular Name: 4-phenyl-2,3,6,7-tetrahydro-1H-azepine 4-phenyl-2,3,6,7-tetrahydro-1H-a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 6.48 -41.27 2 1 1 17 174.267 1 ↓

Analogs

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Popular Name: 4-(2-thienyl)-2,3,6,7-tetrahydro-1H-azepine 4-(2-thienyl)-2,3,6,7-tetrahydro…

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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) 1.90 5.61 -42.32 2 1 1 17 180.296 1 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(4-fluorophenyl)-2,3,6,7-tetra…

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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) 2.17 6.54 -44.13 2 1 1 17 192.257 1 ↓

Analogs

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Popular Name: 4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(2,5-dimethylphenyl)-2,3,6,7-t…

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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) 2.83 7.66 -42.11 2 1 1 17 202.321 1 ↓

Analogs

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Popular Name: 4-(2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(2-methoxyphenyl)-2,3,6,7-tetr…

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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) 2.01 5.83 -41.32 2 2 1 26 204.293 2 ↓

Analogs

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Popular Name: 4-(3-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(3-methoxyphenyl)-2,3,6,7-tetr…

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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) 2.04 5.78 -43.29 2 2 1 26 204.293 2 ↓

Analogs

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Popular Name: 4-(4-chlorophenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(4-chlorophenyl)-2,3,6,7-tetra…

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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) 2.68 7 -43.21 2 1 1 17 208.712 1 ↓

Analogs

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Popular Name: 4-(5-fluoro-2-methoxy-phenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(5-fluoro-2-methoxy-phenyl)-2,…

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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) 2.15 5.9 -42.46 2 2 1 26 222.283 2 ↓

Analogs

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Popular Name: 4-(4-tert-butyl-2,6-dimethyl-phenyl)-2,3,6,7-tetrahydro-1H-azepine 4-(4-tert-butyl-2,6-dimethyl-phe…

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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) 4.46 9.86 -42.39 2 1 1 17 258.429 2 ↓

Analogs

40741387
40741387
26385554
26385554

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3890 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) 2.37 9.91 -96.99 7 10 2 146 587.806 14 ↓
Hi High (pH 8-9.5) 2.37 9.59 -48.98 6 10 1 144 586.798 14 ↓

Analogs

36139679
36139679
36139683
36139683
36139687
36139687

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Popular Name: (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1-[(1S)-2-[[(1S)-1-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 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) 2.21 15.23 -80.94 4 10 1 134 601.809 15 ↓
Hi High (pH 8-9.5) 2.21 14.27 -32.32 3 10 0 132 600.801 15 ↓

Analogs

36139683
36139683
36139687
36139687
36139675
36139675

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Popular Name: (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1-[(1S)-2-[[(1R)-1-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 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) 2.21 16.03 -86.74 4 10 1 134 601.809 15 ↓
Hi High (pH 8-9.5) 2.21 14.34 -32.41 3 10 0 132 600.801 15 ↓

Analogs

36139687
36139687
36139675
36139675

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Popular Name: (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1-[(1S)-2-[[(1S)-1-[[(1R)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 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) 2.21 15.34 -80.13 4 10 1 134 601.809 15 ↓
Hi High (pH 8-9.5) 2.21 14.78 -33.81 3 10 0 132 600.801 15 ↓

Analogs

36139675
36139675

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1-[(1S)-2-[[(1R)-1-[[(1R)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl (2S)-2-[[(1R)-1-[(6S)-6-benzyl-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 430 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 430 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) 2.21 15.28 -82.08 4 10 1 134 601.809 15 ↓
Hi High (pH 8-9.5) 2.21 14.39 -31.74 3 10 0 132 600.801 15 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 9.79 -47.56 2 5 1 56 369.485 5 ↓
Mid Mid (pH 6-8) 3.55 7.92 -8.39 1 5 0 55 368.477 5 ↓

Analogs

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Popular Name: N,N-dibenzyl-dimethyl-BLAHdiamine N,N-dibenzyl-dimethyl-BLAHdiamine

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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 120 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4300 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) 5.91 15.14 -43.52 2 3 1 29 462.661 5 ↓
Mid Mid (pH 6-8) 5.91 13.39 -6.93 1 3 0 28 461.653 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dibenzyl-dimethyl-BLAHdiamine N,N-dibenzyl-dimethyl-BLAHdiamine

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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 120 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4300 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) 5.91 14.61 -42.27 2 3 1 29 462.661 5 ↓
Mid Mid (pH 6-8) 5.91 12.61 -6.5 1 3 0 28 461.653 5 ↓

Analogs

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Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

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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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.78 15.92 -42.35 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.25 -5.94 1 3 0 28 501.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

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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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.78 16.65 -41.2 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.81 -6.35 1 3 0 28 501.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAHdiol dimethylBLAHdiol

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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 1300 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 961 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1300 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 4.96 -40.64 3 3 1 45 284.379 0 ↓
Mid Mid (pH 6-8) 2.75 3.2 -6.64 2 3 0 44 283.371 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAHdiol dimethylBLAHdiol

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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 1300 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 961 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1300 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 4.46 -42.21 3 3 1 45 284.379 0 ↓
Mid Mid (pH 6-8) 2.75 2.41 -6.46 2 3 0 44 283.371 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methyl)BLAHdiol cyclopropylmethyl(methyl)BLAHdiol

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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 460 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 204 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 5.8 -39.5 3 3 1 45 324.444 2 ↓
Mid Mid (pH 6-8) 3.62 4.21 -5.64 2 3 0 44 323.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methyl)BLAHdiol cyclopropylmethyl(methyl)BLAHdiol

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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 460 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 204 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 6.56 -40.71 3 3 1 45 324.444 2 ↓
Mid Mid (pH 6-8) 3.62 4.68 -6.35 2 3 0 44 323.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-N,N-diphenyl-BLAHdiamine dimethyl-N,N-diphenyl-BLAHdiamine

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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) 6.94 15.55 -94.31 3 3 2 30 435.615 3 ↓
Hi High (pH 8-9.5) 6.94 13.8 -31.85 2 3 1 29 434.607 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-N,N-diphenyl-BLAHdiamine dimethyl-N,N-diphenyl-BLAHdiamine

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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) 6.94 15.03 -97.16 3 3 2 30 435.615 3 ↓
Hi High (pH 8-9.5) 6.94 13.03 -28.83 2 3 1 29 434.607 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-N,N-diphenyl-BLAHdiamine cyclopropylmethyl-methyl-N,N-dip…

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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 890 0.24 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 82 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1200 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 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) 7.81 17.64 -95.06 3 3 2 30 475.68 5 ↓
Hi High (pH 8-9.5) 7.81 16.06 -32.3 2 3 1 29 474.672 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-N,N-diphenyl-BLAHdiamine cyclopropylmethyl-methyl-N,N-dip…

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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 890 0.24 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 82 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1200 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 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) 7.81 17.07 -96.39 3 3 2 30 475.68 5 ↓
Hi High (pH 8-9.5) 7.81 15.27 -28.41 2 3 1 29 474.672 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromoBLAH dibromoBLAH

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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 5020 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7400 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 500 0.40 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 5020 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 7400 0.33 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 500 0.40 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 9.39 -3.57 0 1 0 3 421.176 0 ↓
Mid Mid (pH 6-8) 4.90 11.78 -43.71 1 1 1 4 422.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: difluoroBLAH difluoroBLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 103 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 103 0.44 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 103 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 10.66 -45.73 1 1 1 4 300.372 0 ↓
Mid Mid (pH 6-8) 3.81 8.29 -5.17 0 1 0 3 299.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAH dimethylBLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 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) 3.59 10.64 -34.61 1 1 1 4 252.381 0 ↓
Hi High (pH 8-9.5) 3.59 8.88 -2.86 0 1 0 3 251.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAH dimethylBLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 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) 3.59 10.12 -35.95 1 1 1 4 252.381 0 ↓
Hi High (pH 8-9.5) 3.59 8.07 -2.54 0 1 0 3 251.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy(dimethyl)BLAHyl] [acetoxy(dimethyl)BLAHyl]

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 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) 3.48 12.29 -47.3 1 5 1 57 368.453 4 ↓
Mid Mid (pH 6-8) 3.48 10.22 -13.27 0 5 0 56 367.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy(dimethyl)BLAHyl] [acetoxy(dimethyl)BLAHyl]

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 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) 3.48 12.61 -51.09 1 5 1 57 368.453 4 ↓
Mid Mid (pH 6-8) 3.48 10.58 -14.11 0 5 0 56 367.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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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 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 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) 0.03 14.47 -161.98 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 9.75 -28.71 0 5 1 16 488.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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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 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 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) 0.03 15.09 -161.59 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 10.37 -27.56 0 5 1 16 488.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxyBLAHyl) (acetoxyBLAHyl)

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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 2900 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 220 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2900 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 220 0.33 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) 3.54 13 -51.07 1 5 1 57 380.464 4 ↓
Mid Mid (pH 6-8) 3.54 10.63 -13.97 0 5 0 56 379.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxyBLAH dimethoxyBLAH

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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 4040 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 160 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 160 0.40 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 4040 0.31 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 160 0.40 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) 2.68 9.14 -41.21 1 3 1 23 324.444 2 ↓
Mid Mid (pH 6-8) 2.68 6.75 -6.13 0 3 0 22 323.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo(dimethyl)BLAH dibromo(dimethyl)BLAH

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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 8840 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6920 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8840 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6920 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 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) 4.84 10.11 -3.7 0 1 0 3 409.165 0 ↓
Mid Mid (pH 6-8) 4.84 11.86 -42.36 1 1 1 4 410.173 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo(dimethyl)BLAH dibromo(dimethyl)BLAH

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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 8840 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6920 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8840 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6920 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 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) 4.84 9.34 -3.6 0 1 0 3 409.165 0 ↓
Mid Mid (pH 6-8) 4.84 11.37 -44.09 1 1 1 4 410.173 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy-(cyclopropylmethyl)-methyl-BLAHyl] [acetoxy-(cyclopropylmethyl)-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3300 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2020 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3300 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2020 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 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) 4.36 13.95 -44.24 1 5 1 57 408.518 6 ↓
Mid Mid (pH 6-8) 4.36 12.36 -12.52 0 5 0 56 407.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy-(cyclopropylmethyl)-methyl-BLAHyl] [acetoxy-(cyclopropylmethyl)-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3300 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2020 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3300 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2020 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 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) 4.36 14.7 -49.42 1 5 1 57 408.518 6 ↓
Mid Mid (pH 6-8) 4.36 12.85 -14.02 0 5 0 56 407.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxy(dimethyl)BLAH dimethoxy(dimethyl)BLAH

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 420 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 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) 2.62 9.24 -40.21 1 3 1 23 312.433 2 ↓
Mid Mid (pH 6-8) 2.62 7.48 -6.03 0 3 0 22 311.425 2 ↓

Parameters Provided:

ring.id = 35
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 = 35 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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