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	AC1LJT2A
Molecular formula	C24H24N4O3S
IUPAC name	N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
Molecular weight	448.541
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.3
Synonyms	MCULE-9264243542 ZINC623810 AKOS003209021 N-(2-furoyl)-N'-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}thiourea CHEMBL1367382 SMR000647053 573975-67-4 MLS001139411 AP-970/42166251 N-[(4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)carbamothioyl]furan-2-carboxamide HMS2957A06 STL016097 MolPort-002-602-631 N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide [ Show all ]
Inchi Key	LEHPHUZOYPVZPJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H24N4O3S/c1-17-5-2-3-6-20(17)23(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-24(32)26-22(29)21-7-4-16-31-21/h2-11,16H,12-15H2,1H3,(H2,25,26,29,32)
PubChem CID	979491
ChEMBL	CHEMBL1367382
IUPHAR	N/A
BindingDB	N/A
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
185305	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
185307	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699
485846	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
185306	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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