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

NameCHEMBL198925
Molecular formulaC34H43Br2N7O5
IUPAC name(2S)-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanamide
Molecular weight789.57
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP3.9
SynonymsBDBM50173477
(S)-N-[(R)-5-Amino-1-(4-pyridin-4-yl-piperazine-1-carbonyl)-pentyl]-3-(3,5-dibromo-4-hydroxy-phenyl)-2-{3-[2-(3-methoxy-phenyl)-ethyl]-ureido}-propionamide
Inchi KeyQRTDBPVYMKZTKN-IHLOFXLRSA-N
Inchi IDInChI=1S/C34H43Br2N7O5/c1-48-26-6-4-5-23(19-26)8-14-39-34(47)41-30(22-24-20-27(35)31(44)28(36)21-24)32(45)40-29(7-2-3-11-37)33(46)43-17-15-42(16-18-43)25-9-12-38-13-10-25/h4-6,9-10,12-13,19-21,29-30,44H,2-3,7-8,11,14-18,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t29-,30+/m1/s1
PubChem CID44403855
ChEMBLCHEMBL198925
IUPHARN/A
BindingDB50173477
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
285329Calcitonin gene-related peptide type 1 receptorQ63118CalcrlRattus norvegicus (Rat)464
285330Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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