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	CHEMBL2028840
Molecular formula	C36H46N8O5
IUPAC name	2-[3-[(1R,11S,14S,20S)-20-benzyl-2,12,15,18,21-pentaoxo-3,13,16,19,22-pentazapentacyclo[20.8.0.03,11.04,9.024,29]triaconta-24,26,28-trien-14-yl]propyl]guanidine
Molecular weight	670.815
Hydrogen bond acceptor	6
Hydrogen bond donor	5
XlogP	1.7
Synonyms	BDBM50407797
Inchi Key	IDSBGVBZEIRGPI-BDXJZSPXSA-N
Inchi ID	InChI=1S/C36H46N8O5/c37-36(38)39-16-8-14-26-32(46)40-20-31(45)41-27(17-22-9-2-1-3-10-22)34(48)43-21-25-13-5-4-11-23(25)18-30(43)35(49)44-28-15-7-6-12-24(28)19-29(44)33(47)42-26/h1-5,9-11,13,24,26-30H,6-8,12,14-21H2,(H,40,46)(H,41,45)(H,42,47)(H4,37,38,39)/t24?,26-,27-,28?,29-,30+/m0/s1
PubChem CID	70685700
ChEMBL	CHEMBL2028840
IUPHAR	N/A
BindingDB	50407797
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
130759	B2 bradykinin receptor	Q28642	BDKRB2	Oryctolagus cuniculus (Rabbit)	367
130760	B2 bradykinin receptor	P30411	BDKRB2	Homo sapiens (Human)	391

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