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

NameCHEMBL338056
Molecular formulaC41H48N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight924.998
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP0.4
SynonymsBDBM50003206
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{2-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-acetylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyBJGHLQVSHDFEPC-ZTTXAYQISA-N
Inchi IDInChI=1S/C41H48N8O13S2/c1-63-16-15-29(38(55)48-33(20-35(51)52)40(57)47-30(36(42)53)17-23-7-3-2-4-8-23)46-39(56)32(19-25-21-43-28-10-6-5-9-27(25)28)45-34(50)22-44-37(54)31(49-41(58)59)18-24-11-13-26(14-12-24)64(60,61)62/h2-14,21,29-33,43,49H,15-20,22H2,1H3,(H2,42,53)(H,44,54)(H,45,50)(H,46,56)(H,47,57)(H,48,55)(H,51,52)(H,58,59)(H,60,61,62)/t29-,30-,31-,32-,33-/m0/s1
PubChem CID44348638
ChEMBLCHEMBL338056
IUPHARN/A
BindingDB50003206
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
25068Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
25067Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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