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

NameCHEMBL36402
Molecular formulaC40H54N8O9S
IUPAC name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
Molecular weight822.979
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP1.7
SynonymsBDBM50284764
{(S)-2-[(S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-4-carbamoyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-3-phenyl-propionylamino}-acetic acid
Inchi KeyFHOAMLLDDSSXRG-ZTTXAYQISA-N
Inchi IDInChI=1S/C40H54N8O9S/c1-23(2)18-31(44-24(3)49)39(56)46-30(16-17-58-4)38(55)45-29(14-15-34(41)50)37(54)48-33(20-26-21-42-28-13-9-8-12-27(26)28)40(57)47-32(36(53)43-22-35(51)52)19-25-10-6-5-7-11-25/h5-13,21,23,29-33,42H,14-20,22H2,1-4H3,(H2,41,50)(H,43,53)(H,44,49)(H,45,55)(H,46,56)(H,47,57)(H,48,54)(H,51,52)/t29-,30-,31-,32-,33-/m0/s1
PubChem CID44281988
ChEMBLCHEMBL36402
IUPHARN/A
BindingDB50284764
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
78510Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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