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

NameCHEMBL133340
Molecular formulaC38H64N10O8
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-[[amino-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]methylidene]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight788.992
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP-0.9
SynonymsBDBM50133195
Compound KK10
Inchi KeyLLPHZQDUSXFIAY-VGPFALITSA-N
Inchi IDInChI=1S/C38H64N10O8/c1-6-23(4)31(35(53)45-29(37(55)56)20-22(2)3)46-33(51)28(21-24-13-15-25(49)16-14-24)44-34(52)30-12-9-19-48(30)36(54)27(40)11-8-18-43-38(41)47-32(50)26(39)10-7-17-42-5/h13-16,22-23,26-31,42,49H,6-12,17-21,39-40H2,1-5H3,(H,44,52)(H,45,53)(H,46,51)(H,55,56)(H3,41,43,47,50)/t23-,26-,27-,28-,29-,30-,31-/m0/s1
PubChem CID44354303
ChEMBLCHEMBL133340
IUPHARN/A
BindingDB50133195
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
190499Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418
190500Neurotensin receptor type 2O95665NTSR2Homo sapiens (Human)410

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