UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3R)-7-bromo-3-(trifluoromethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4350 0.50 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.51 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) 3.19 4.93 -3.46 1 1 0 12 280.087 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3S)-7-bromo-3-(trifluoromethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4350 0.50 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.51 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) 3.19 4.91 -3.16 1 1 0 12 280.087 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Chlorobenzylamine 3-Chlorobenzylamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 9000 0.78 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) 1.78 3.04 -45.95 3 1 1 28 142.609 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dichlorobenzylamine 2,3-Dichlorobenzylamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.87 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) 2.38 -2 -42.55 3 1 1 27 177.054 1 ↓
Hi High (pH 8-9.5) 0.75 4.44 -93.99 9 10 2 165 475.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-Tetrahydroisoquinoline 1,2,3,4-Tetrahydroisoquinoline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 350 0.90 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 350 0.90 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 350 0.90 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.73 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) 1.49 1.9 -40.08 0 1 -1 14 132.186 0 ↓

Analogs

39255908
39255908
39255909
39255909

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Chloro-1,2,3,4-tetrahydroisoquinoline 8-Chloro-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.96 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) 2.12 3.59 -3.38 1 1 0 12 167.639 0 ↓
Lo Low (pH 4.5-6) 2.12 4.98 -41.41 2 1 1 17 168.647 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Chloro-1,2,3,4-tetrahydroisoquinoline 7-Chloro-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.96 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) 2.14 3.68 -3.09 1 1 0 12 167.639 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3S)-7-chloro-3-(trifluoromethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 990 0.56 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.53 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) 3.06 4.81 -3.17 1 1 0 12 235.636 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-chloro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3R)-7-chloro-3-(trifluoromethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.59 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 990 0.56 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) 3.06 4.82 -3.49 1 1 0 12 235.636 1 ↓

Analogs

36999803
36999803
36999804
36999804
36999843
36999843
36999844
36999844
37000444
37000444

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline 7-bromo-3-methyl-1,2,3,4-tetrahy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.91 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) 2.60 4.54 -2.75 1 1 0 12 226.117 0 ↓

Analogs

36999803
36999803
36999804
36999804
36999843
36999843
36999844
36999844
37000444
37000444

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline 7-bromo-3-methyl-1,2,3,4-tetrahy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1100 0.70 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.91 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) 2.60 4.52 -2.14 1 1 0 12 226.117 0 ↓

Analogs

37871877
37871877
37871878
37871878

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-1-[3-(trifluoromethyl)phenyl]ethanol 2-Amino-1-[3-(trifluoromethyl)ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2400 0.56 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) 0.80 -1.95 -48.51 4 2 1 47 206.187 3 ↓

Analogs

37871877
37871877
37871878
37871878

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-1-[3-(trifluoromethyl)phenyl]ethanol 2-Amino-1-[3-(trifluoromethyl)ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2400 0.56 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) 0.80 -2.02 -48.64 4 2 1 47 206.187 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-Adenosyl-L-methionine S-Adenosyl-L-methionine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 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

Analogs

12371978
12371978
12371979
12371979
12371980
12371980
13522357
13522357
33821030
33821030

Draw Identity 99% 90% 80% 70%

Popular Name: S-Adenosyl-L-methionine S-Adenosyl-L-methionine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 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) -5.01 0.79 -51.2 7 11 0 187 399.453 7 ↓
Hi High (pH 8-9.5) -5.01 0.49 -69.43 6 11 0 185 398.445 7 ↓
Hi High (pH 8-9.5) 2.62 5.08 -1.97 0 0 0 0 126.139 0 ↓

Analogs

33821030
33821030
4228231
4228231

Draw Identity 99% 90% 80% 70%

Popular Name: S-Adenosylmethionine S-Adenosylmethionine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 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) -5.01 -0.5 -106.62 7 11 1 187 399.453 7 ↓
Lo Low (pH 4.5-6) -5.01 -0.25 -145.27 8 11 2 188 400.461 7 ↓
Lo Low (pH 4.5-6) -5.01 -4.66 -144.01 8 11 2 188 400.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-Adenosylmethionine S-Adenosylmethionine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 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) -5.01 -0.03 -104.95 7 11 1 187 399.453 7 ↓
Lo Low (pH 4.5-6) -5.01 0.22 -143.88 8 11 2 188 400.461 7 ↓
Lo Low (pH 4.5-6) -5.01 -4.18 -142.35 8 11 2 188 400.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SK-29661 SK-29661

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3400 0.55 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 580 0.62 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) 0.16 -1.83 -10.04 3 4 0 72 212.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Iodo-1,2,3,4-tetrahydroisoquinoline 7-Iodo-1,2,3,4-tetrahydroisoquin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 220 0.85 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 220 0.85 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 220 0.85 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 93 0.89 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) 2.55 4.26 -2.78 1 1 0 12 259.09 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Cyano-1,2,3,4-tetrahydroisoquinoline 7-Cyano-1,2,3,4-tetrahydroisoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7300 0.60 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 7300 0.60 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7300 0.60 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.68 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) 1.22 3.54 -5.44 1 2 0 36 158.204 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride 7-Nitro-1,2,3,4-tetrahydroisoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4300 0.58 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.58 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4300 0.58 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2360 0.61 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) 1.42 3.83 -6.81 1 4 0 58 178.191 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Bromo-1,2,3,4-tetrahydroisoquinoline 7-Bromo-1,2,3,4-tetrahydroisoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 230 0.84 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 230 0.84 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 230 0.84 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.92 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) 2.27 3.78 -3.06 1 1 0 12 212.09 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE 7,8-DICHLORO-1,2,3,4-TETRAHYDROI…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.90 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.90 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.90 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.99 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 -3.28 1 1 0 12 202.084 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-Bromo-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol (7-Bromo-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.89 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.85 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) 1.63 1.27 -5.3 2 2 0 32 242.116 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-Bromo-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol (7-Bromo-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 970 0.65 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 970 0.65 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 970 0.65 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.85 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.64 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) 1.63 1.14 -6.04 2 2 0 32 242.116 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride 3-(Fluoromethyl)-1,2,3,4-tetrahy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.62 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.60 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) 0.44 -0.92 -11.18 3 4 0 72 244.291 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-bromo-3-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3S)-7-bromo-3-(difluoromethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 94 0.70 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) 2.83 4.76 -2.94 1 1 0 12 262.097 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-bromo-3-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline (3R)-7-bromo-3-(difluoromethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 94 0.70 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) 2.83 4.76 -5.21 1 1 0 12 262.097 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dichlorophenyl)ethanamine 1-(2,3-dichlorophenyl)ethanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 90 0.90 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) 1.06 4.16 -46.97 3 1 1 28 191.081 1 ↓
Hi High (pH 8-9.5) 1.06 3.89 -2.6 2 1 0 26 190.073 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dichlorophenyl)ethanamine 1-(2,3-dichlorophenyl)ethanamine

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 90 0.90 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) 1.06 4.12 -47.35 3 1 1 28 191.081 1 ↓
Hi High (pH 8-9.5) 1.06 3.8 -3.33 2 1 0 26 190.073 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine 2-Bromo-3a,4,5,6,7,7a-hexahydrot…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-3-E Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) 1.60 4.42 -48.96 2 1 1 17 221.143 0 ↓
Hi High (pH 8-9.5) 1.60 3 -3.69 1 1 0 12 220.135 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine 2-Bromo-3a,4,5,6,7,7a-hexahydrot…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-3-E Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) 1.60 4.46 -51.51 2 1 1 17 221.143 0 ↓
Hi High (pH 8-9.5) 1.60 3.06 -3.19 1 1 0 12 220.135 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine 2-Bromo-3a,4,5,6,7,7a-hexahydrot…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-3-E Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) 1.60 4.44 -51.42 2 1 1 17 221.143 0 ↓
Hi High (pH 8-9.5) 1.60 3.04 -3.1 1 1 0 12 220.135 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridine 2-Bromo-3a,4,5,6,7,7a-hexahydrot…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-3-E Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 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) 1.60 4.4 -47.67 2 1 1 17 221.143 0 ↓
Hi High (pH 8-9.5) 1.60 2.95 -2.68 1 1 0 12 220.135 0 ↓

Analogs

36999803
36999803
36999804
36999804

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-7-bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline (3R)-7-bromo-3-ethyl-1,2,3,4-tet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 480 0.68 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) 3.14 5.34 -2.56 1 1 0 12 240.144 1 ↓

Analogs

36999803
36999803
36999804
36999804

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-bromo-3-ethyl-1,2,3,4-tetrahydroisoquinoline (3S)-7-bromo-3-ethyl-1,2,3,4-tet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 480 0.68 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) 3.14 5.44 -2 1 1 0 12 240.144 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride 3-(Fluoromethyl)-1,2,3,4-tetrahy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.60 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) 0.44 -0.91 -11.88 3 4 0 72 244.291 2 ↓

Parameters Provided:

annotation.name = PNMT_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PNMT\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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