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	CHEMBL90746
Molecular formula	C27H33N5O
IUPAC name	N,N-dimethyl-2-[3-[4-(2-phenylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
Molecular weight	443.595
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.8
Synonyms	BDBM50408216
Inchi Key	GUKVULLJWDLSGZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H33N5O/c1-30(2)27(33)24-13-8-15-28-26(24)29-16-9-17-31-18-20-32(21-19-31)25-14-7-6-12-23(25)22-10-4-3-5-11-22/h3-8,10-15H,9,16-21H2,1-2H3,(H,28,29)
PubChem CID	10575254
ChEMBL	CHEMBL90746
IUPHAR	N/A
BindingDB	50408216
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
105686	Alpha-1A adrenergic receptor	O02824	ADRA1A	Oryctolagus cuniculus (Rabbit)	466
105685	Alpha-1D adrenergic receptor	P23944	Adra1d	Rattus norvegicus (Rat)	561
105683	Alpha-2B adrenergic receptor	P19328	Adra2b	Rattus norvegicus (Rat)	453
105684	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443

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