UCSF

ZINC19795995

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 10 Yes

Popular Name: THIP Hydrochloride THIP Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 64603-91-4 , 85118-33-8

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) 0.09 -1.87 -72.28 2 4 0 66 140.142 0 ↓
Hi High (pH 8-9.5) 0.09 -3.24 -49.3 1 4 -1 61 139.134 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 209 - 211 Enamine Building Blocks
MP 209...211 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Therapy GABA-A receptor agonist, with some GABA-C receptor agonist activity SMDC MicroSource
therap GABAa agonist, GABAc antagonist MicroSource World Drugs

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-6-O GABA-A Receptor; Anion Channel (cluster #6 Of 8), Other Other 92 0.99 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 0.98 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 0.98 Binding ≤ 10μM

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

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