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	CHEMBL388972
Molecular formula	C31H41Cl2N5O4S
IUPAC name	3-(2,6-dichloropyridin-4-yl)-1-[(3R,6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
Molecular weight	650.66
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	4.6
Synonyms	BDBM50215625 3-(2,6-dichloropyridin-4-yl)-1-((3R,6S)-6-(3-(((S)-3-hydroxypyrrolidin-1-yl)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-1-((1-(methylsulfonyl)piperidin-4-yl)methyl)urea
Inchi Key	HQSKPDKYNHSDCK-NXCHCBTASA-N
Inchi ID	InChI=1S/C31H41Cl2N5O4S/c1-43(41,42)37-11-6-21(7-12-37)19-38(30(40)34-25-15-28(32)35-29(33)16-25)26-5-9-31(17-24(31)14-26)23-4-2-3-22(13-23)18-36-10-8-27(39)20-36/h2-4,13,15-16,21,24,26-27,39H,5-12,14,17-20H2,1H3,(H,34,35,40)/t24?,26-,27+,31-/m1/s1
PubChem CID	44424259
ChEMBL	CHEMBL388972
IUPHAR	N/A
BindingDB	50215625
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
121703	Melanin-concentrating hormone receptor 1	Q8JZL2	Mchr1	Mus musculus (Mouse)	353
121704	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422

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