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

NameCHEMBL414793
Molecular formulaC48H62N8O13S
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight991.127
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP3.8
SynonymsBDBM50004488
Inchi KeyBUDVFFOVUFVRER-BAYHZAKFSA-N
Inchi IDInChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29(3)44(61)55-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)53-37(17-7-5-2)46(63)56-40(27-42(58)59)48(65)54-38(43(49)60)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28-29,36-40,50H,4-7,16-17,21,24-27H2,1-3H3,(H2,49,60)(H,51,62)(H,52,57)(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,58,59)(H,66,67,68)/t29-,36+,37+,38+,39+,40+/m1/s1
PubChem CID15667015
ChEMBLCHEMBL414793
IUPHARN/A
BindingDB50004488
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
32945Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
32944Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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