Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threapp BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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

NameCHEMBL294134
Molecular formulaC31H42N6O8
IUPAC name(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Molecular weight626.711
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP-2.2
SynonymsBDBM50016459
2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-4-carbamoyl-butyrylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid
Inchi KeyADRDWKBFXHXFGK-QORCZRPOSA-N
Inchi IDInChI=1S/C31H42N6O8/c1-18(2)14-25(31(44)45)37-30(43)24(16-19-6-4-3-5-7-19)35-27(40)17-34-29(42)23(12-13-26(33)39)36-28(41)22(32)15-20-8-10-21(38)11-9-20/h3-11,18,22-25,38H,12-17,32H2,1-2H3,(H2,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)(H,44,45)/t22-,23-,24-,25-/m0/s1
PubChem CID44302918
ChEMBLCHEMBL294134
IUPHARN/A
BindingDB50016459
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
3002Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
3001Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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