Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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	CHEMBL3944504
Molecular formula	C31H42Cl2N4O2
IUPAC name	3,4-dichloro-N-[[(3R,5R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
Molecular weight	573.603
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	6.1
Synonyms	BDBM232067 US9340517, 455 US9340517, 471
Inchi Key	AJBIWUGKBUEHLS-YRKKDBSBSA-N
Inchi ID	InChI=1S/C31H42Cl2N4O2/c1-3-23(24-7-5-4-6-8-24)21-37-18-13-26(20-34-30(38)25-9-10-27(32)28(33)19-25)35-29(31(37)39)14-17-36-15-11-22(2)12-16-36/h4-10,19,22-23,26,29,35H,3,11-18,20-21H2,1-2H3,(H,34,38)/t23-,26-,29-/m1/s1
PubChem CID	127054259
ChEMBL	CHEMBL3944504
IUPHAR	N/A
BindingDB	232067
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
533934	Melanocortin receptor 5	P33032	MC5R	Homo sapiens (Human)	325

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