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	CHEMBL429451
Molecular formula	C35H49N3O3
IUPAC name	N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(1H-indol-3-yl)butanamide
Molecular weight	559.795
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	6.6
Synonyms	BDBM50217724 N-(3-ethoxy-4-methoxybenzyl)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-4-(1H-indol-3-yl)butanamide
Inchi Key	DPVIKABSFORINW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C35H49N3O3/c1-3-41-34-22-27(15-20-33(34)40-2)24-38(30-18-13-26(14-19-30)21-25-11-16-29(36)17-12-25)35(39)10-6-7-28-23-37-32-9-5-4-8-31(28)32/h4-5,8-9,15,20,22-23,25-26,29-30,37H,3,6-7,10-14,16-19,21,24,36H2,1-2H3
PubChem CID	44434693
ChEMBL	CHEMBL429451
IUPHAR	N/A
BindingDB	50217724
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
65982	Melanocortin receptor 3	P41968	MC3R	Homo sapiens (Human)	323
65981	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332
65983	Melanocortin receptor 5	P33032	MC5R	Homo sapiens (Human)	325
65980	Melanocyte-stimulating hormone receptor	Q01727	Mc1r	Mus musculus (Mouse)	315

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