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

NameCHEMBL405805
Molecular formulaC47H52N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]-2-methylbenzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight1001.1
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP2.6
SynonymsN-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{5-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-2-methyl-benzoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
BDBM50003207
Inchi KeyZBMMMQVJBMBKMZ-MQDBWYGVSA-N
Inchi IDInChI=1S/C47H52N8O13S2/c1-26-12-15-30(50-44(61)37(55-47(64)65)21-28-13-16-31(17-14-28)70(66,67)68)23-33(26)42(59)53-38(22-29-25-49-34-11-7-6-10-32(29)34)45(62)51-35(18-19-69-2)43(60)54-39(24-40(56)57)46(63)52-36(41(48)58)20-27-8-4-3-5-9-27/h3-17,23,25,35-39,49,55H,18-22,24H2,1-2H3,(H2,48,58)(H,50,61)(H,51,62)(H,52,63)(H,53,59)(H,54,60)(H,56,57)(H,64,65)(H,66,67,68)/t35-,36-,37-,38-,39-/m0/s1
PubChem CID44348902
ChEMBLCHEMBL405805
IUPHARN/A
BindingDB50003207
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
424431Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
424432Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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