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

NameCHEMBL268563
Molecular formulaC61H67N11O10
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
Molecular weight1114.27
Hydrogen bond acceptor11
Hydrogen bond donor13
XlogP3.3
SynonymsBDBM50407417
Inchi KeyDPCYSTRBJWCXEG-CDHITXBCSA-N
Inchi IDInChI=1S/C61H67N11O10/c1-34(2)54(72-59(79)51(30-39-33-66-47-19-11-8-16-43(39)47)69-56(76)48(26-36-20-22-40(73)23-21-36)67-55(75)44(62)24-25-53(63)74)60(80)70-50(29-38-32-65-46-18-10-7-15-42(38)46)57(77)68-49(28-37-31-64-45-17-9-6-14-41(37)45)58(78)71-52(61(81)82)27-35-12-4-3-5-13-35/h3-23,31-34,44,48-52,54,64-66,73H,24-30,62H2,1-2H3,(H2,63,74)(H,67,75)(H,68,77)(H,69,76)(H,70,80)(H,71,78)(H,72,79)(H,81,82)/t44-,48-,49+,50+,51+,52-,54-/m0/s1
PubChem CID44324665
ChEMBLCHEMBL268563
IUPHARN/A
BindingDB50407417
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
65549Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
65550Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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