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

You can:

Ligand

NameCHEMBL171910
Molecular formulaC30H41N5O5
IUPAC name2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxylic acid
Molecular weight551.688
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP4.9
Synonyms2-[(R)-1-[[N-[[(Hexahydro-1H-azepin)-1-yl]carbonyl]-L-leucyl]amino]-2-(1H-indol-3-yl)ethyl]-5-isopropyloxazole-4-carboxylic acid
BDBM50049978
SCHEMBL9110896
2-[(R)-1-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-(1H-indol-3-yl)-ethyl]-5-isopropyl-oxazole-4-carboxylic acid
Inchi KeyGIFQSWPUGBKSPC-BJKOFHAPSA-N
Inchi IDInChI=1S/C30H41N5O5/c1-18(2)15-23(33-30(39)35-13-9-5-6-10-14-35)27(36)32-24(16-20-17-31-22-12-8-7-11-21(20)22)28-34-25(29(37)38)26(40-28)19(3)4/h7-8,11-12,17-19,23-24,31H,5-6,9-10,13-16H2,1-4H3,(H,32,36)(H,33,39)(H,37,38)/t23-,24+/m0/s1
PubChem CID10792784
ChEMBLCHEMBL171910
IUPHARN/A
BindingDB50049978
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
97122Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
97123Endothelin-1 receptorP26684EdnraRattus norvegicus (Rat)426

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