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	MLS001034823
Molecular formula	C18H25ClN2O3S
IUPAC name	[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-piperidin-1-ylmethanone
Molecular weight	384.919
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	3.2
Synonyms	ZINC6697586 HMS2983N21 [3-(azepan-1-ylsulfonyl)-4-chloro-phenyl]-piperidino-methanone MolPort-002-105-303 AKOS000918252 [3-(1-azepanylsulfonyl)-4-chlorophenyl]-(1-piperidinyl)methanone CHEMBL1543278 MCULE-1336729813 [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-piperidin-1-ylmethanone SMR000670877 BDBM62159 [3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]-piperidin-1-yl-methanone cid_6463414 AC1O5TM4 [ Show all ]
Inchi Key	CLHKLNZUACLMFZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H25ClN2O3S/c19-16-9-8-15(18(22)20-10-4-3-5-11-20)14-17(16)25(23,24)21-12-6-1-2-7-13-21/h8-9,14H,1-7,10-13H2
PubChem CID	6463414
ChEMBL	CHEMBL1543278
IUPHAR	N/A
BindingDB	62159
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
44720	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
44722	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
44721	Neuropeptides B/W receptor type 1	P48145	NPBWR1	Homo sapiens (Human)	328

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