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	SCHEMBL1990051
Molecular formula	C33H36ClFN4O4
IUPAC name	(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetylpyridin-2-yl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
Molecular weight	607.123
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	5.5
Synonyms	BDBM233220 US9346786, 24 CHEMBL3942941
Inchi Key	BWAXAOWUFKRXEW-XZWHSSHBSA-N
Inchi ID	InChI=1S/C33H36ClFN4O4/c1-21(2)39(33(42)43-28-11-9-27(35)10-12-28)30-20-38(19-29(30)23-4-7-26(34)8-5-23)32(41)24-14-16-37(17-15-24)31-13-6-25(18-36-31)22(3)40/h4-13,18,21,24,29-30H,14-17,19-20H2,1-3H3/t29-,30+/m0/s1
PubChem CID	53245908
ChEMBL	CHEMBL3942941
IUPHAR	N/A
BindingDB	233220
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
536875	Neuromedin-K receptor	P29371	TACR3	Homo sapiens (Human)	465

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