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	CHEMBL75475
Molecular formula	C25H40N6O3
IUPAC name	(2S)-2-acetamido-N-[4-[acetyl(methyl)amino]cyclohexyl]-N-[4-(diaminomethylideneamino)butyl]-3-phenylpropanamide
Molecular weight	472.634
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	1.1
Synonyms	BDBM50130013 (S)-2-Acetylamino-N-[4-(acetyl-methyl-amino)-cyclohexyl]-N-(4-guanidino-butyl)-3-phenyl-propionamide
Inchi Key	AAIWNEBXEQQZCB-VNXZQDSDSA-N
Inchi ID	InChI=1S/C25H40N6O3/c1-18(32)29-23(17-20-9-5-4-6-10-20)24(34)31(16-8-7-15-28-25(26)27)22-13-11-21(12-14-22)30(3)19(2)33/h4-6,9-10,21-23H,7-8,11-17H2,1-3H3,(H,29,32)(H4,26,27,28)/t21?,22?,23-/m0/s1
PubChem CID	44315335
ChEMBL	CHEMBL75475
IUPHAR	N/A
BindingDB	50130013
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
240	Melanocortin receptor 3	P41968	MC3R	Homo sapiens (Human)	323
241	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332
242	Melanocyte-stimulating hormone receptor	Q01727	Mc1r	Mus musculus (Mouse)	315

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