UCSF

ZINC28371678

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 23 Yes

Popular Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(S)-trifluoromethylsulfinyl]pyrazole 1-[2,6-dichloro-4-(trifluorometh…

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Download: MOL2 SDF SMILES Flexibase

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) 6.51 6.84 -12.05 0 3 0 35 397.127 4 ↓

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 4 0.51 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRG1-5-E GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 4.2 0.51 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 4.2 0.51 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 4.2 0.51 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 4.2 0.51 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 4.2 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

Analogs ( Draw Identity 99% 90% 80% 70% )