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	CHEMBL382631
Molecular formula	C27H28F4N4O2
IUPAC name	1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
Molecular weight	516.541
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.1
Synonyms	SCHEMBL14101999 BDBM50184937 N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[2-(3(R)-hydroxy-1-pyrrolidinyl]ethyl]urea
Inchi Key	PGNSWMRBUZTYDX-VAWGVZAWSA-N
Inchi ID	InChI=1S/C27H28F4N4O2/c28-23-5-4-19(13-21(23)27(29,30)31)33-25(37)35(11-10-34-9-7-20(36)16-34)24-6-8-26(14-22(24)26)18-3-1-2-17(12-18)15-32/h1-5,12-13,20,22,24,36H,6-11,14,16H2,(H,33,37)/t20-,22-,24-,26-/m1/s1
PubChem CID	10217978
ChEMBL	CHEMBL382631
IUPHAR	N/A
BindingDB	50184937
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
259238	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
259239	Melanin-concentrating hormone receptor 1	Q8JZL2	Mchr1	Mus musculus (Mouse)	353

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