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

NameCHEMBL265116
Molecular formulaC53H63N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight958.126
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP6.4
Synonyms(S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-phenyl-ethyl)-succinamic acid
BDBM50032208
Inchi KeyBMROGBGRQLVZIB-UJGVUKHOSA-N
Inchi IDInChI=1S/C53H63N7O10/c1-6-32(4)46(51(67)59-43(53(69)70)28-37-30-54-39-25-17-16-24-38(37)39)60-50(66)41(27-34-18-10-7-11-19-34)56-49(65)42(29-44(62)63)57-48(64)40(26-31(2)3)58-52(68)47(55-33(5)61)45(35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-25,30-32,40-43,45-47,54H,6,26-29H2,1-5H3,(H,55,61)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,62,63)(H,69,70)/t32-,40-,41-,42-,43-,46-,47-/m0/s1
PubChem CID44327903
ChEMBLCHEMBL265116
IUPHARN/A
BindingDB50032208
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
27711Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
27713Endothelin receptor type BP24530EDNRBHomo sapiens (Human)442
27712Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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