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

NameCHEMBL296782
Molecular formulaC38H55N9O9
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
Molecular weight781.912
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.3
SynonymsBDBM50009183
2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-pentanedioic acid 5-amide 1-({1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-amide)
Inchi KeyAYTWCJSQTGWMEQ-LJXGPVSSSA-N
Inchi IDInChI=1S/C38H55N9O9/c1-20(2)31(37(55)42-19-30(41)50)47-38(56)32(21(3)4)46-35(53)27(15-16-29(40)49)44-36(54)28(18-23-9-7-6-8-10-23)45-33(51)22(5)43-34(52)26(39)17-24-11-13-25(48)14-12-24/h6-14,20-22,26-28,31-32,48H,15-19,39H2,1-5H3,(H2,40,49)(H2,41,50)(H,42,55)(H,43,52)(H,44,54)(H,45,51)(H,46,53)(H,47,56)/t22-,26-,27-,28-,31-,32-/m0/s1
PubChem CID44290460
ChEMBLCHEMBL296782
IUPHARN/A
BindingDB50009183
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
17782Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
17784Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
17781Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
17783Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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