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	MLS-0435540.0001
Molecular formula	C27H36N4O3S
IUPAC name	[4-(2-methylphenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
Molecular weight	496.67
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.9
Synonyms	cid_17563969 [4-(2-methylphenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone 931599-26-7 MolPort-005-775-448 [4-(2-methylphenyl)-1-piperazinyl]-[5-(1-piperidinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]methanone 1-(2-methylphenyl)-4-[5-(piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoyl]piperazine MCULE-5954435351 [4-(o-tolyl)piperazino]-(5-piperidinosulfonyl-2-pyrrolidino-phenyl)methanone AKOS034070356 Z28891365 CHEMBL1709725 [4-(2-methylphenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-yl-phenyl)methanone BDBM68314 ZINC12534511 [ Show all ]
Inchi Key	DVXLIZQMENMCFX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H36N4O3S/c1-22-9-3-4-10-25(22)29-17-19-30(20-18-29)27(32)24-21-23(11-12-26(24)28-13-7-8-14-28)35(33,34)31-15-5-2-6-16-31/h3-4,9-12,21H,2,5-8,13-20H2,1H3
PubChem CID	17563969
ChEMBL	CHEMBL1709725
IUPHAR	N/A
BindingDB	68314
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
70340	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
70339	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360
70338	G-protein coupled receptor 35	Q9HC97	GPR35	Homo sapiens (Human)	309
70337	G-protein coupled receptor 55	Q9Y2T6	GPR55	Homo sapiens (Human)	319

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