UCSF

ZINC01043853

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 22 Yes

Popular Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(methylthio)-1H-pyrazole-4-carbonitrile 5-amino-1-[2,6-dichloro-4-(trifl…

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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) 4.20 3.09 -7.34 2 4 0 67 367.183 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AMW3-2-E GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRR3-1-E GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 8 0.52 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 4 0.53 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 8 0.52 Binding ≤ 1μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 8 0.52 Binding ≤ 1μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 8 0.52 Binding ≤ 1μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRR2_HUMAN P28476 GABA Receptor Rho-2 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRR3_HUMAN A8MPY1 GABA Receptor Rho-3 Subunit, Human 8 0.52 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 8 0.52 Binding ≤ 1μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 4 0.53 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 8 0.52 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 4 0.53 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 8 0.52 Binding ≤ 10μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 8 0.52 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 4 0.53 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 8 0.52 Binding ≤ 10μM
GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRR2_HUMAN P28476 GABA Receptor Rho-2 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRR3_HUMAN A8MPY1 GABA Receptor Rho-3 Subunit, Human 8 0.52 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 8 0.52 Binding ≤ 10μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 4 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

No pre-computed analogs available. Try a structural similarity search.