UCSF

ZINC02558023

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 7 No

Popular Name: TACA TACA

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25747-40-4 , 38090-53-8

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) -1.12 0.85 -67.26 3 3 0 68 101.105 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Therapy GABA agonist, GABA uptake inhibitor SMDC MicroSource
PUBCHEM_PATENT_ID US4001411; US4113867; US4141978; US4196291 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRR1-4-E GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 600 1.24 Functional ≤ 10μM
GBRR2-2-E GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 600 1.24 Functional ≤ 10μM
GBRR3-1-E GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 600 1.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 400 1.28 Functional ≤ 10μM
GBRR2_HUMAN P28476 GABA Receptor Rho-2 Subunit, Human 400 1.28 Functional ≤ 10μM
GBRR3_HUMAN A8MPY1 GABA Receptor Rho-3 Subunit, Human 600 1.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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