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	CHEMBL3593814
Molecular formula	C29H29ClN4O5
IUPAC name	5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
Molecular weight	549.024
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	4.5
Synonyms	BDBM50096214
Inchi Key	BGPPRIKWURCTLF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C29H29ClN4O5/c1-18(35)34-29(2,3)10-9-21-11-22(28(36)33-16-19-5-7-24(37-4)23(30)12-19)27(32-15-21)31-14-20-6-8-25-26(13-20)39-17-38-25/h5-8,11-13,15H,14,16-17H2,1-4H3,(H,31,32)(H,33,36)(H,34,35)
PubChem CID	122182189
ChEMBL	CHEMBL3593814
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
465770	Growth hormone secretagogue receptor type 1	O08725	Ghsr	Rattus norvegicus (Rat)	364
465771	Growth hormone secretagogue receptor type 1	Q92847	GHSR	Homo sapiens (Human)	366

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