Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	lipoic acid
Molecular formula	C8H14O2S2
IUPAC name	5-[(3R)-dithiolan-3-yl]pentanoic acid
Molecular weight	206.318
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.7
Synonyms	HY-18733 (R)-(+)-a-Lipoic acid lipoate (R)-5-(1,2-Dithiolan-3-yl)pentanoic acid MCULE-3939318333 .alpha.-Lipoic acid NCGC00261814-01 5-[(3R)-dithiolan-3-yl]pentanoic acid R-Lipoate AC-11124 T 5625 alpha-(+)-Lipoic acid Tioctic Acid Berlition CL-007 EBD2198043 (+/-)-alpha-Lipoic acid (R)-( )-\|A-Lipoic acid J-004243 (R)-(+)-alpha-Lipoic acid, analytical standard LMFA01130001 (R)-alpha-Lipoic acid NCGC00094396-01 1,2-Dithiolane-3-pentanoic acid; 5-(1,2-Dithiolan-3-yl)valeric acid R-(+)-alpha-Lipoic acid 62-46-4 SCHEMBL7924 ACT02368 Thioctic acid, d form ANW-43728 TR-003330 C16241 D-Thioctic acid ( inverted question mark)-1,2-Dithiolane-3-pentanoic acid GK0418 Heparlipon (R)-(+)-1,2-Dithiolane-3-pentanoic acid, 97% KSC489O5H (R)-1,2-Dithiolane-3-pentanoic acid LP01129 (S)-1,2-Dithiolane-3-pentanoic acid NCGC00094396-04 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid R-alpha-Lipoic acid AB09328 SR-01000076163-1 AK-68233 Tiobec AX8017749 VLL71EBS9Z DB00166 (+)-a-Lipoic acid (3R)-1,2-Dithiolane-3-pentanoic Acid I04-0855 (r)-(+)-alpha-lipoic acid Lipoec (R)-6,8-DITHIOOCTANOIC ACID MFCD01631142 1,2-Dithiolane-3-pentanoic acid, (3R)- Q-201824 R-Lipoic acid AC-8133 Thioctanoic acid alpha-Liponsaure TL8004155 BR-68233 CS-5076 EU-0101129 (R)-(+)--Lipoic acid KB-02702 (R)-(+)-Lipoate Lopac0_001129 (R)-lipoic acid NCGC00094396-02 1,2-Dithiolane-3R-pentanoic acid R-(+)-Lipoic acid A804416 SLA AGBQKNBQESQNJD-SSDOTTSWSA-N Thioderm API0004024 UNII-73Y7P0K73Y component AGBQKNBQESQNJD-SSDOTTSWSA-N CCG-205204 D02EVF ( inverted question mark)-alpha-Lipoic Acid GTPL4822 HMS3263B19 (R)-(+)-1,2-Dithiolane-3-pentanoicacid L0207 (R)-1,2-Dithiolane-3-valeric Acid M-2153 (y)-alpha-Lipoic Acid NCGC00094396-05 5-[(3R)-3-dithiolanyl]pentanoic acid R-LA AB1009443 ST24026437 AKOS015892879 Tiobec Retard BDBM50106731 ZINC1544807 CHEMBL134342 DTXSID20152651 (+)-alpha-Lipoic acid (?)-alpha-Lipoic Acid INV-144 (R)-(+)-alpha-Lipoic acid, >=98.0% (HPLC) (R)-6,8-thioctic acid MolPort-002-520-478 1,2-Dithiolane-3-pentanoic acid, (R)- R-(+)-1,2-Dithiolane-3-pentanoic acid 57828-26-9 RTR-003330 AC1L1LTX Thioctic acid d-form AN-8308 Tox21_501129 Byodinoral 300 CTK3I9753 FT-0670812 H452 (R)-(+)-1,2-Dithiolane-3-pentanoic acid KS-00000UQB (R)-(+)-lipoic acid Losartan/thioctic acid (R)-Thioctic Acid NCGC00094396-03 1200-22-2 R-(+)-Thioctic acid AB0008544 SR-01000076163 AJ-26871 Thiogamma AS-11009 UNII-VLL71EBS9Z CHEBI:30314 D05YSU (+)-1,2-Dithiolane-3-valeric Acid [ Show all ]
Inchi Key	AGBQKNBQESQNJD-SSDOTTSWSA-N
Inchi ID	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
PubChem CID	6112
ChEMBL	CHEMBL134342
IUPHAR	N/A
BindingDB	50106731
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
4731	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
4732	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
4733	Alpha-1D adrenergic receptor	P23944	Adra1d	Rattus norvegicus (Rat)	561

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417