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	CHEMBL1928121
Molecular formula	C50H68N6O9
IUPAC name	N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-[2-[2-[2-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
Molecular weight	897.127
Hydrogen bond acceptor	13
Hydrogen bond donor	2
XlogP	5.6
Synonyms	BDBM50359762
Inchi Key	HFOIDKHQFBQZMF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C50H68N6O9/c1-59-47-17-5-3-15-45(47)55-27-23-53(24-28-55)21-9-19-51-49(57)41-11-7-13-43(39-41)64-37-35-62-33-31-61-32-34-63-36-38-65-44-14-8-12-42(40-44)50(58)52-20-10-22-54-25-29-56(30-26-54)46-16-4-6-18-48(46)60-2/h3-8,11-18,39-40H,9-10,19-38H2,1-2H3,(H,51,57)(H,52,58)
PubChem CID	56837636
ChEMBL	CHEMBL1928121
IUPHAR	N/A
BindingDB	50359762
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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
113615	D(1A) dopamine receptor	P50130	DRD1	Sus scrofa (Pig)	446
113614	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
113616	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
524792	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

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