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

NameCHEMBL401097
Molecular formulaC40H40N4O7
IUPAC name5-[[(2S)-2-[[3-(1-adamantylmethylcarbamoyl)-8-aminonaphthalene-2-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
Molecular weight688.781
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP5.9
SynonymsN/A
Inchi KeyDFWWCOBXEMWKLW-ODWHQZAISA-N
Inchi IDInChI=1S/C40H40N4O7/c41-33-8-4-7-26-16-31(35(45)42-21-40-18-23-9-24(19-40)11-25(10-23)20-40)32(17-30(26)33)36(46)44-34(12-22-5-2-1-3-6-22)37(47)43-29-14-27(38(48)49)13-28(15-29)39(50)51/h1-8,13-17,23-25,34H,9-12,18-21,41H2,(H,42,45)(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t23?,24?,25?,34-,40?/m0/s1
PubChem CID44444931
ChEMBLCHEMBL401097
IUPHARN/A
BindingDBN/A
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
58986Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
58987Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452

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