Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL235358
Molecular formula	C33H43ClFN3O
IUPAC name	N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[2-(2-chloro-6-fluorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
Molecular weight	552.175
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	7.4
Synonyms	BDBM50217708 N-(2-chloro-6-fluorophenethyl)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-4-(1H-indol-3-yl)butanamide
Inchi Key	CUTNJBIQWQWFPF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H43ClFN3O/c34-30-7-4-8-31(35)29(30)19-20-38(27-17-13-24(14-18-27)21-23-11-15-26(36)16-12-23)33(39)10-3-5-25-22-37-32-9-2-1-6-28(25)32/h1-2,4,6-9,22-24,26-27,37H,3,5,10-21,36H2
PubChem CID	44434764
ChEMBL	CHEMBL235358
IUPHAR	N/A
BindingDB	50217708
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
51103	Melanocortin receptor 3	P41968	MC3R	Homo sapiens (Human)	323
51100	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332
51102	Melanocortin receptor 5	P33032	MC5R	Homo sapiens (Human)	325
51101	Melanocyte-stimulating hormone receptor	Q01727	Mc1r	Mus musculus (Mouse)	315

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218