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 DMFold 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

NameCHEMBL319913
Molecular formulaC45H58N8O8
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight839.007
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP4.2
Synonyms(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-[(S)-2-[2-((S)-3,3-dimethyl-butyrylamino)-3-(1H-indol-3-yl)-propionylamino]-6-(3-o-tolyl-ureido)-hexanoylamino]-N-methyl-succinamic acid
BDBM50044042
Inchi KeyCITGVGHWOPZVLZ-BQYLNSIHSA-N
Inchi IDInChI=1S/C45H58N8O8/c1-28-15-9-11-19-32(28)52-44(61)47-22-14-13-21-34(41(58)51-36(25-39(55)56)43(60)53(5)37(40(46)57)23-29-16-7-6-8-17-29)50-42(59)35(49-38(54)26-45(2,3)4)24-30-27-48-33-20-12-10-18-31(30)33/h6-12,15-20,27,34-37,48H,13-14,21-26H2,1-5H3,(H2,46,57)(H,49,54)(H,50,59)(H,51,58)(H,55,56)(H2,47,52,61)/t34-,35-,36-,37-/m0/s1
PubChem CID10350551
ChEMBLCHEMBL319913
IUPHARN/A
BindingDB50044042
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.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
42947Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
42948Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218