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

You can:

Ligand

NameCHEMBL327350
Molecular formulaC49H65N7O8
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight880.1
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP5.8
Synonyms(S)-2-[(S)-2-((2S,5S)-2-{(S)-2-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-(S)-1H-indol-3-yl-propionic acid
BDBM50045240
Ac-D-Phe-Leu-Phe-Ile-Ile-Trp
Inchi KeyBQFWUVDRXODPBL-HZNXMSJUSA-N
Inchi IDInChI=1S/C49H65N7O8/c1-8-30(5)42(47(61)54-41(49(63)64)27-35-28-50-37-23-17-16-22-36(35)37)56-48(62)43(31(6)9-2)55-46(60)40(26-34-20-14-11-15-21-34)53-44(58)38(24-29(3)4)52-45(59)39(51-32(7)57)25-33-18-12-10-13-19-33/h10-23,28-31,38-43,50H,8-9,24-27H2,1-7H3,(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t30-,31-,38-,39+,40-,41-,42-,43-/m0/s1
PubChem CID44321081
ChEMBLCHEMBL327350
IUPHARN/A
BindingDB50045240
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
30261Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
30260Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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