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	CHEMBL441886
Molecular formula	C23H29ClFN5OS
IUPAC name	1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
Molecular weight	478.027
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.1
Synonyms	BDBM50215588 SCHEMBL13810518 1-(4-(5-(aminomethyl)thiazol-2-yl)cyclohex-3-enyl)-3-(3-chloro-4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
Inchi Key	IZZFEMFQNQCCFU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H29ClFN5OS/c24-20-13-17(5-8-21(20)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)22-27-15-19(14-26)32-22/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)
PubChem CID	11691468
ChEMBL	CHEMBL441886
IUPHAR	N/A
BindingDB	50215588
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
145684	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
145685	Melanin-concentrating hormone receptor 1	Q8JZL2	Mchr1	Mus musculus (Mouse)	353

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