UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

896455
896455

Draw Identity 99% 90% 80% 70%

Popular Name: Brompheniramine Maleate Brompheniramine Maleate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 891 0.45 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.39 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 4700 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 794.328235 0.45 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 300 0.48 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) 3.44 9.9 -40.9 1 2 1 17 320.254 5 ↓

Analogs

2043
2043
1675083
1675083
5930235
5930235

Draw Identity 99% 90% 80% 70%

Popular Name: Carbinoxamine maleate Carbinoxamine maleate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 9.21 -38.7 1 3 1 27 291.802 6 ↓

Analogs

7997952
7997952

Draw Identity 99% 90% 80% 70%

Popular Name: Doxylamine Succinate Doxylamine Succinate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 9.1 -35.1 1 3 1 27 271.384 6 ↓

Analogs

508068
508068

Draw Identity 99% 90% 80% 70%

Popular Name: Pheniramine maleate Pheniramine maleate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 9.27 -38.74 1 2 1 17 241.358 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pytamine (INN) Pytamine (INN)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 2.6 -38.86 1 3 1 26 313.465 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methanol (R)-2-pyridyl-[3-(trifluorometho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 3.79 -5.49 1 3 0 42 269.222 4 ↓
Lo Low (pH 4.5-6) 2.63 4.34 -36.45 2 3 1 44 270.23 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methanol (S)-2-pyridyl-[3-(trifluorometho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 3.96 -6.49 1 3 0 42 269.222 4 ↓
Lo Low (pH 4.5-6) 2.63 4.51 -36.69 2 3 1 44 270.23 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3-methyl-2-pyridyl)-[3-(trifluoromethoxy)phenyl]methanol (R)-(3-methyl-2-pyridyl)-[3-(tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 4.3 -5.56 1 3 0 42 283.249 4 ↓
Lo Low (pH 4.5-6) 3.42 4.81 -35.79 2 3 1 44 284.257 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3-methyl-2-pyridyl)-[3-(trifluoromethoxy)phenyl]methanol (S)-(3-methyl-2-pyridyl)-[3-(tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 4.39 -5.5 1 3 0 42 283.249 4 ↓
Lo Low (pH 4.5-6) 3.42 4.91 -35.67 2 3 1 44 284.257 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methanamine (R)-2-pyridyl-[3-(trifluorometho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 4.29 -46.18 3 3 1 50 269.246 4 ↓
Mid Mid (pH 6-8) 2.67 3.94 -4.71 2 3 0 48 268.238 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methanamine (S)-2-pyridyl-[3-(trifluorometho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 4.4 -53.31 3 3 1 50 269.246 4 ↓
Mid Mid (pH 6-8) 2.67 4.07 -6.08 2 3 0 48 268.238 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(2-pyridyl)-1-[3-(trifluoromethoxy)phenyl]methanamine (1S)-N-methyl-1-(2-pyridyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 6.19 -38.15 2 3 1 39 283.273 5 ↓
Mid Mid (pH 6-8) 3.05 5.35 -5.02 1 3 0 34 282.265 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(2-pyridyl)-1-[3-(trifluoromethoxy)phenyl]methanamine (1R)-N-methyl-1-(2-pyridyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 6.41 -38.63 2 3 1 39 283.273 5 ↓
Mid Mid (pH 6-8) 3.05 4.89 -6.08 1 3 0 34 282.265 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methyl]ethanamine N-[(S)-2-pyridyl-[3-(trifluorome…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.03 -36.48 2 3 1 39 297.3 6 ↓
Hi High (pH 8-9.5) 3.42 6.27 -4.67 1 3 0 34 296.292 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-2-pyridyl-[3-(trifluoromethoxy)phenyl]methyl]ethanamine N-[(R)-2-pyridyl-[3-(trifluorome…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.26 -36.95 2 3 1 39 297.3 6 ↓
Hi High (pH 8-9.5) 3.42 5.83 -5.86 1 3 0 34 296.292 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3-methyl-2-pyridyl)-[3-(trifluoromethoxy)phenyl]methanamine (R)-(3-methyl-2-pyridyl)-[3-(tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 4.75 -43.53 3 3 1 50 283.273 4 ↓
Mid Mid (pH 6-8) 3.46 4.39 -4.86 2 3 0 48 282.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3-methyl-2-pyridyl)-[3-(trifluoromethoxy)phenyl]methanamine (S)-(3-methyl-2-pyridyl)-[3-(tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 4.84 -43.64 3 3 1 50 283.273 4 ↓
Mid Mid (pH 6-8) 3.46 4.5 -4.42 2 3 0 48 282.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(3-methyl-2-pyridyl)-1-[3-(trifluoromethoxy)phenyl]methanamine (1R)-N-methyl-1-(3-methyl-2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.84 6.5 -38.36 2 3 1 39 297.3 5 ↓
Mid Mid (pH 6-8) 3.84 5.27 -4.77 1 3 0 34 296.292 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(3-methyl-2-pyridyl)-1-[3-(trifluoromethoxy)phenyl]methanamine (1S)-N-methyl-1-(3-methyl-2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.84 6.55 -38.06 2 3 1 39 297.3 5 ↓
Mid Mid (pH 6-8) 3.84 5.38 -4.34 1 3 0 34 296.292 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N',N',2-trimethyl-N-[(S)-phenyl-(2-pyridyl)methyl]propane-1,2-diamine N',N',2-trimethyl-N-[(S)-phenyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 8.91 -33.41 2 3 1 29 284.427 6 ↓
Hi High (pH 8-9.5) 2.94 7.98 -30.23 2 3 1 33 284.427 6 ↓
Hi High (pH 8-9.5) 2.94 6.78 -3.87 1 3 0 28 283.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N',N',2-trimethyl-N-[(R)-phenyl-(2-pyridyl)methyl]propane-1,2-diamine N',N',2-trimethyl-N-[(R)-phenyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 9.03 -29.68 2 3 1 29 284.427 6 ↓
Hi High (pH 8-9.5) 2.94 8.15 -30 2 3 1 33 284.427 6 ↓
Hi High (pH 8-9.5) 2.94 6.42 -3.86 1 3 0 28 283.419 6 ↓

Analogs

35803562
35803562

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-fluorophenyl)-(2-pyridyl)methanol (S)-(2-fluorophenyl)-(2-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 4.33 -8.07 1 2 0 33 203.216 2 ↓
Lo Low (pH 4.5-6) 1.80 4.73 -32.63 2 2 1 34 204.224 2 ↓

Analogs

35803562
35803562

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-fluorophenyl)-(2-pyridyl)methanol (R)-(2-fluorophenyl)-(2-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 4.04 -6.24 1 2 0 33 203.216 2 ↓
Lo Low (pH 4.5-6) 1.80 4.63 -31.04 2 2 1 34 204.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methanol (R)-(2-fluorophenyl)-(3-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 4.47 -6.23 1 2 0 33 217.243 2 ↓
Lo Low (pH 4.5-6) 2.59 4.99 -32.53 2 2 1 34 218.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methanol (S)-(2-fluorophenyl)-(3-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 4.51 -6.18 1 2 0 33 217.243 2 ↓
Lo Low (pH 4.5-6) 2.59 5.03 -32.46 2 2 1 34 218.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-fluorophenyl)-N-methyl-1-(2-pyridyl)methanamine (1S)-1-(2-fluorophenyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 6.32 -33.51 2 2 1 29 217.267 3 ↓
Mid Mid (pH 6-8) 2.22 5.58 -6.8 1 2 0 25 216.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-fluorophenyl)-N-methyl-1-(2-pyridyl)methanamine (1R)-1-(2-fluorophenyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 6.65 -34.51 2 2 1 29 217.267 3 ↓
Mid Mid (pH 6-8) 2.22 5.29 -5.22 1 2 0 25 216.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(2-fluorophenyl)-(2-pyridyl)methyl]ethanamine N-[(S)-(2-fluorophenyl)-(2-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.16 -31.39 2 2 1 29 231.294 4 ↓
Mid Mid (pH 6-8) 2.60 6.47 -6.45 1 2 0 25 230.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2-fluorophenyl)-(2-pyridyl)methyl]ethanamine N-[(R)-(2-fluorophenyl)-(2-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.47 -32.43 2 2 1 29 231.294 4 ↓
Mid Mid (pH 6-8) 2.60 6.19 -4.91 1 2 0 25 230.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(2-fluorophenyl)-(2-pyridyl)methyl]propan-1-amine N-[(S)-(2-fluorophenyl)-(2-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.24 -32.58 2 2 1 29 245.321 5 ↓
Hi High (pH 8-9.5) 3.10 7.2 -6.32 1 2 0 25 244.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2-fluorophenyl)-(2-pyridyl)methyl]propan-1-amine N-[(R)-(2-fluorophenyl)-(2-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.23 -32.97 2 2 1 29 245.321 5 ↓
Hi High (pH 8-9.5) 3.10 7.04 -4.73 1 2 0 25 244.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methanamine (R)-(2-fluorophenyl)-(3-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 4.93 -39.45 3 2 1 41 217.267 2 ↓
Mid Mid (pH 6-8) 2.63 4.58 -5.08 2 2 0 39 216.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methanamine (S)-(2-fluorophenyl)-(3-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 4.97 -39.72 3 2 1 41 217.267 2 ↓
Mid Mid (pH 6-8) 2.63 4.62 -5.55 2 2 0 39 216.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-fluorophenyl)-N-methyl-1-(3-methyl-2-pyridyl)methanamine (1R)-1-(2-fluorophenyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.72 -34.63 2 2 1 29 231.294 3 ↓
Mid Mid (pH 6-8) 3.01 6.05 -7.9 1 2 0 25 230.286 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-fluorophenyl)-N-methyl-1-(3-methyl-2-pyridyl)methanamine (1S)-1-(2-fluorophenyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.57 -34.32 2 2 1 29 231.294 3 ↓
Mid Mid (pH 6-8) 3.01 5.7 -5.09 1 2 0 25 230.286 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methyl]ethanamine N-[(S)-(2-fluorophenyl)-(3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 7.41 -32.08 2 2 1 29 245.321 4 ↓
Mid Mid (pH 6-8) 3.38 6.44 -5.45 1 2 0 25 244.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methyl]ethanamine N-[(R)-(2-fluorophenyl)-(3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 7.55 -32.45 2 2 1 29 245.321 4 ↓
Mid Mid (pH 6-8) 3.38 7.02 -7.33 1 2 0 25 244.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methyl]propan-1-amine N-[(S)-(2-fluorophenyl)-(3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 8.17 -32.51 2 2 1 29 259.348 5 ↓
Hi High (pH 8-9.5) 3.88 7.2 -5.34 1 2 0 25 258.34 5 ↓
Lo Low (pH 4.5-6) 3.88 8.81 -96.03 3 2 2 31 260.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2-fluorophenyl)-(3-methyl-2-pyridyl)methyl]propan-1-amine N-[(R)-(2-fluorophenyl)-(3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 8.31 -32.96 2 2 1 29 259.348 5 ↓
Hi High (pH 8-9.5) 3.88 7.77 -7.15 1 2 0 25 258.34 5 ↓
Lo Low (pH 4.5-6) 3.88 8.76 -96.29 3 2 2 31 260.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dimethylphenyl)-(2-pyridyl)methanol (S)-(2,5-dimethylphenyl)-(2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.75 -5.49 1 2 0 33 213.28 2 ↓
Lo Low (pH 4.5-6) 2.51 5.74 -32.94 2 2 1 34 214.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dimethylphenyl)-(2-pyridyl)methanol (R)-(2,5-dimethylphenyl)-(2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 5.07 -5.94 1 2 0 33 213.28 2 ↓
Lo Low (pH 4.5-6) 2.51 5.86 -32.87 2 2 1 34 214.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dimethylphenyl)-(3-methyl-2-pyridyl)methanol (S)-(2,5-dimethylphenyl)-(3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 5.56 -6.29 1 2 0 33 227.307 2 ↓
Lo Low (pH 4.5-6) 3.30 6.01 -31.8 2 2 1 34 228.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dimethylphenyl)-(3-methyl-2-pyridyl)methanol (R)-(2,5-dimethylphenyl)-(3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 5.5 -6.19 1 2 0 33 227.307 2 ↓
Lo Low (pH 4.5-6) 3.30 6.17 -31.87 2 2 1 34 228.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dimethylphenyl)-(2-pyridyl)methanamine (S)-(2,5-dimethylphenyl)-(2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 6.17 -47.83 3 2 1 41 213.304 2 ↓
Mid Mid (pH 6-8) 2.56 5.91 -4.55 2 2 0 39 212.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dimethylphenyl)-(2-pyridyl)methanamine (R)-(2,5-dimethylphenyl)-(2-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 5.5 -41.74 3 2 1 41 213.304 2 ↓
Mid Mid (pH 6-8) 2.56 5.16 -5.21 2 2 0 39 212.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-N-methyl-1-(2-pyridyl)methanamine (1S)-1-(2,5-dimethylphenyl)-N-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 7.96 -41.21 2 2 1 29 227.331 3 ↓
Hi High (pH 8-9.5) 2.93 6.73 -4.91 1 2 0 25 226.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-N-methyl-1-(2-pyridyl)methanamine (1R)-1-(2,5-dimethylphenyl)-N-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 7.31 -36.63 2 2 1 29 227.331 3 ↓
Hi High (pH 8-9.5) 2.93 6.16 -5.58 1 2 0 25 226.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2,5-dimethylphenyl)-(2-pyridyl)methyl]ethanamine N-[(R)-(2,5-dimethylphenyl)-(2-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 8.47 -32.65 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.31 7.36 -5.19 1 2 0 25 240.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(2,5-dimethylphenyl)-(2-pyridyl)methyl]ethanamine N-[(S)-(2,5-dimethylphenyl)-(2-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 8.29 -31.3 2 2 1 29 241.358 4 ↓
Hi High (pH 8-9.5) 3.31 7.93 -4.05 1 2 0 25 240.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(2,5-dimethylphenyl)-(2-pyridyl)methyl]propan-1-amine N-[(R)-(2,5-dimethylphenyl)-(2-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.21 -33.14 2 2 1 29 255.385 5 ↓
Hi High (pH 8-9.5) 3.81 8.12 -5.08 1 2 0 25 254.377 5 ↓

Parameters Provided:

ring.id = 82
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 = 82 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=82&filter.purchasability=annotated

Embed Link to Results