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	BDBM50289114
Molecular formula	C114H125N25O24
IUPAC name	(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight	2229.41
Hydrogen bond acceptor	25
Hydrogen bond donor	27
XlogP	3.5
Synonyms	N/A
Inchi Key	XBDLBQZGAPULDS-CPWRYUGQSA-N
Inchi ID	InChI=1S/C114H125N25O24/c1-60-113(161)139-39-17-30-93(139)111(159)136-91(51-96(145)122-57-97(146)126-89(49-94(115)143)108(156)132-86(45-67-53-119-78-27-14-10-23-74(67)78)106(154)134-88(48-70-56-117-59-124-70)100(148)123-58-98(147)138-99(61(2)140)112(160)125-60)110(158)133-85(44-66-52-118-77-26-13-9-22-73(66)77)105(153)129-81(40-62-18-5-3-6-19-62)101(149)127-82(41-63-20-7-4-8-21-63)104(152)135-90(50-95(116)144)109(157)130-83(42-64-31-35-71(141)36-32-64)102(150)128-84(43-65-33-37-72(142)38-34-65)103(151)131-87(46-68-54-120-79-28-15-11-24-75(68)79)107(155)137-92(114(162)163)47-69-55-121-80-29-16-12-25-76(69)80/h3-16,18-29,31-38,52-56,59-61,81-93,99,118-121,140-142H,17,30,39-51,57-58H2,1-2H3,(H2,115,143)(H2,116,144)(H,117,124)(H,122,145)(H,123,148)(H,125,160)(H,126,146)(H,127,149)(H,128,150)(H,129,153)(H,130,157)(H,131,151)(H,132,156)(H,133,158)(H,134,154)(H,135,152)(H,136,159)(H,137,155)(H,138,147)(H,162,163)/t60-,61+,81-,82-,83-,84-,85-,86-,87+,88+,89+,90-,91+,92-,93+,99+/m0/s1
PubChem CID	77282226
ChEMBL	CHEMBL409433
IUPHAR	N/A
BindingDB	50289114
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. 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
387415	Endothelin receptor type B	P28088	EDNRB	Bos taurus (Bovine)	441

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