UCSF

ZINC49563425

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 22 Yes

Popular Name: methyl(trifluoromethyl)BLAH methyl(trifluoromethyl)BLAH

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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) 2.23 9.72 -11.47 0 5 0 49 305.263 1 ↓
Lo Low (pH 4.5-6) 2.23 10.19 -44.56 1 5 1 50 306.271 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 18 0.49 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 18 0.49 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 18 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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