Zhang Lab

University of Michigan

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 ●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

●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	CHEMBL114074
Molecular formula	C29H41N3O6
IUPAC name	(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(4,5-dimethyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
Molecular weight	527.662
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.5
Synonyms	(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-[2-(4,5-dimethyl-oxazol-2-yl)-ethyl]-pyrrolidine-3-carboxylic acid BDBM50066407
Inchi Key	BOGIUGRMOYWECN-AWVRMFGXSA-N
Inchi ID	InChI=1S/C29H41N3O6/c1-5-7-13-31(14-8-6-2)27(33)17-32-16-22(21-9-11-24-25(15-21)37-18-36-24)28(29(34)35)23(32)10-12-26-30-19(3)20(4)38-26/h9,11,15,22-23,28H,5-8,10,12-14,16-18H2,1-4H3,(H,34,35)/t22-,23+,28-/m1/s1
PubChem CID	44339662
ChEMBL	CHEMBL114074
IUPHAR	N/A
BindingDB	50066407
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
28769	Endothelin receptor type B	P24530	EDNRB	Homo sapiens (Human)	442
28768	Endothelin-1 receptor	P26684	Ednra	Rattus norvegicus (Rat)	426

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218