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

NameCHEMBL3143025
Molecular formulaC42H51N9O11
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight857.922
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP3.2
SynonymsN/A
Inchi KeyBEWRSNPNTWYECL-CUPIEXAXSA-N
Inchi IDInChI=1S/C42H51N9O11/c1-42(2,3)62-41(59)50-33(22-26-24-45-30-14-8-7-13-29(26)30)38(56)47-31(15-9-10-20-44-40(58)46-27-16-18-28(19-17-27)51(60)61)37(55)49-34(23-35(52)53)39(57)48-32(36(43)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,45H,9-10,15,20-23H2,1-3H3,(H2,43,54)(H,47,56)(H,48,57)(H,49,55)(H,50,59)(H,52,53)(H2,44,46,58)/t31-,32-,33-,34-/m0/s1
PubChem CID10056421
ChEMBLCHEMBL3143025
IUPHARN/A
BindingDBN/A
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
21996Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
21997Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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