UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

27394
27394
593458
593458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 2-[3-[7-(trifluoromethyl)imidazo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.66 0.48 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.33 0.49 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.21 0.50 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.21 0.50 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.21 0.50 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.66 0.48 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.33 0.49 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.21 0.50 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.21 0.50 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.21 0.50 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) 4.88 13.62 -15.15 0 4 0 54 364.33 3 ↓
Mid Mid (pH 6-8) 4.88 14.11 -40.07 1 4 1 55 365.338 3 ↓

Analogs

594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-fluoro-3-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 2-[2-fluoro-3-[7-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 2.7 0.43 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 2.6 0.43 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.94 0.45 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.94 0.45 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.94 0.45 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 2.7 0.43 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 2.6 0.43 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.94 0.45 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.94 0.45 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.94 0.45 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) 4.97 13.9 -19.97 0 4 0 54 382.32 3 ↓
Mid Mid (pH 6-8) 4.97 14.39 -34.06 1 4 1 55 383.328 3 ↓

Analogs

593458
593458
594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 2-[2-fluoro-5-[7-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.5 0.47 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.52 0.46 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.34 0.47 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.2 0.48 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.2 0.48 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.2 0.48 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.5 0.47 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.52 0.46 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.34 0.47 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.2 0.48 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.2 0.48 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.2 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) 5.00 13.72 -18.33 0 4 0 54 382.32 3 ↓
Mid Mid (pH 6-8) 5.00 14.21 -44.74 1 4 1 55 383.328 3 ↓

Analogs

593458
593458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 2-[3-fluoro-5-[7-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 14 0.39 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 5.3 0.41 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 14 0.39 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1.6 0.44 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.6 0.44 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.6 0.44 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 5.3 0.41 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 14 0.39 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1.6 0.44 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.6 0.44 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.6 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) 5.00 13.75 -16.07 0 4 0 54 382.32 3 ↓
Mid Mid (pH 6-8) 5.00 14.24 -45.28 1 4 1 55 383.328 3 ↓

Analogs

593458
593458
594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[2-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 2-fluoro-6-[2-fluoro-5-[7-(trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 4.6 0.40 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 7.6 0.39 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 2.8 0.41 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 2.8 0.41 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 2.8 0.41 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 4.6 0.40 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 7.6 0.39 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 2.8 0.41 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 2.8 0.41 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 2.8 0.41 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) 5.11 13.83 -19.55 0 4 0 54 400.31 3 ↓
Mid Mid (pH 6-8) 5.11 14.32 -47.69 1 4 1 55 401.318 3 ↓

Analogs

593458
593458
594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 5-fluoro-2-[2-fluoro-5-[7-(trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.2 0.43 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.73 0.44 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.73 0.44 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.45 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.5 0.45 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.5 0.45 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.2 0.43 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.73 0.44 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.73 0.44 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.45 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.5 0.45 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.5 0.45 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) 5.14 13.8 -18.29 0 4 0 54 400.31 3 ↓
Mid Mid (pH 6-8) 5.14 14.29 -46.43 1 4 1 55 401.318 3 ↓

Analogs

593458
593458
594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 4-fluoro-2-[2-fluoro-5-[7-(trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.65 0.44 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.62 0.44 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.26 0.46 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.26 0.46 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.26 0.46 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.65 0.44 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.62 0.44 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.26 0.46 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.26 0.46 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.26 0.46 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) 5.14 13.87 -15.79 0 4 0 54 400.31 3 ↓
Mid Mid (pH 6-8) 5.14 14.37 -42.92 1 4 1 55 401.318 3 ↓

Analogs

593458
593458
594836
594836

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 3-fluoro-2-[2-fluoro-5-[7-(trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.87 0.44 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.38 0.45 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.45 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.38 0.45 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.38 0.45 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.87 0.44 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.38 0.45 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.45 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.38 0.45 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.38 0.45 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) 5.11 13.9 -17.22 0 4 0 54 400.31 3 ↓
Mid Mid (pH 6-8) 5.11 14.4 -40.54 1 4 1 55 401.318 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[2-fluoro-5-[7-(1-hydroxy-1-methyl-ethyl)imidazo[3,2-a]pyrimidin-3-yl]phenyl]benzonitrile 5-fluoro-2-[2-fluoro-5-[7-(1-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 2.7 0.41 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3.3 0.41 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1.3 0.43 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.1 0.48 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.1 0.48 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.1 0.48 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 2.7 0.41 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3.3 0.41 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1.3 0.43 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.1 0.48 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.1 0.48 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.1 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) 4.39 11.67 -20.97 1 5 0 74 390.393 3 ↓
Mid Mid (pH 6-8) 4.39 12.17 -44.44 2 5 1 75 391.401 3 ↓

Parameters Provided:

ring.id = 223975
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 = 223975 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223975&filter.purchasability=annotated

Embed Link to Results