UCSF

ZINC08022464

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 24 No

Popular Name: Ro-154513 Ro-154513

Find On: PubMed — Wikipedia — Google

CAS Number: 91917-65-6

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) 1.75 5.73 -11.61 0 9 0 114 326.316 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 33 0.44 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 25 0.44 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 25 0.44 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 33 0.44 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.46 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.1 0.52 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 2.6 0.50 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 2.5 0.50 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.26 0.56 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 3.8 0.49 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 0.26 0.56 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.27 0.56 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 15 0.46 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.26 0.56 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 3.1 0.50 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.1 0.52 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 2.6 0.50 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 2.5 0.50 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.26 0.56 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 3.8 0.49 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 0.26 0.56 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.27 0.56 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 15 0.46 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.26 0.56 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 3.1 0.50 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% )

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