Details of the Drug

General Information of Drug (ID: DMFC3XP)

Drug Name
TBPS
Synonyms tert-butylbicyclophosphorothionate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 222.24
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H15O3PS
IUPAC Name
4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane
Canonical SMILES
CC(C)(C)C12COP(=S)(OC1)OC2
InChI
InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
InChIKey
VTBHBNXGFPTBJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
104781
CAS Number
70636-86-1
TTD ID
D0P0TI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Blocker (channel blocker) [2]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Blocker (channel blocker) [3]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Blocker (channel blocker) [4]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Blocker (channel blocker) [5]
GABA(A) receptor delta (GABRD) TTGXH6N GBRD_HUMAN Blocker (channel blocker) [6]
GABA(A) receptor epsilon (GABRE) TTBY4OD GBRE_HUMAN Blocker (channel blocker) [7]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Blocker (channel blocker) [8]
GABA(A) receptor gamma-3 (GABRG3) TTEX6LM GBRG3_HUMAN Blocker (channel blocker) [9]
GABA(A) receptor pi (GABRP) TT3E0DI GBRP_HUMAN Blocker (channel blocker) [10]
GABA(A) receptor rho1 (GABRR1) TT6XFEU GBRR1_HUMAN Blocker (channel blocker) [11]
GABA(A) receptor rho2 (GABRR2) TTQMXLS GBRR2_HUMAN Blocker (channel blocker) [12]
GABA(A) receptor rho3 (GABRR3) TT4N6D8 GBRR3_HUMAN Blocker (channel blocker) [13]
GABA(A) receptor theta (GABRQ) TTXDUR9 GBRT_HUMAN Blocker (channel blocker) [14]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Gamma-aminobutyric acid receptor subunit alpha-1 (GABRA1) OTC2W96H GBRA1_HUMAN Protein Interaction/Cellular Processes [15]
Gamma-aminobutyric acid receptor subunit beta-2 (GABRB2) OTAOZIGX GBRB2_HUMAN Protein Interaction/Cellular Processes [15]
Gamma-aminobutyric acid receptor subunit beta-3 (GABRB3) OT80C3D4 GBRB3_HUMAN Protein Interaction/Cellular Processes [16]
Gamma-aminobutyric acid receptor subunit gamma-2 (GABRG2) OTGNDWUO GBRG2_HUMAN Protein Interaction/Cellular Processes [15]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
GABA(A) receptor alpha-5 (GABRA5) DTT GABRA5 3.15E-09 -0.68 -0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4320).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 405).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 406).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 408).
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 411).
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 416).
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 417).
8 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 414).
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 415).
10 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 419).
11 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 420).
12 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 421).
13 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 422).
14 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 418).
15 [3H]Ethynylbicycloorthobenzoate ([3H]EBOB) binding in recombinant GABAA receptors. Neurotoxicology. 2003 Dec;24(6):817-24. doi: 10.1016/S0161-813X(03)00051-2.
16 The interactions of hexachlorocyclohexane isomers with human gamma-aminobutyric acid(A) receptors expressed in Xenopus oocytes. J Pharmacol Exp Ther. 1997 Sep;282(3):1557-64.