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 ●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

NameCHEMBL174771
Molecular formulaC45H73N13O10
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight956.16
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP0.1
Synonyms(S)-2-{2-[(S)-2-{[(S)-1-((S)-2-{(S)-2-[((S)-1-Acetyl-pyrrolidine-2-carbonyl)-amino]-5-guanidino-pentanoylamino}-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-1-oxo-propylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
BDBM50281785
Inchi KeyYIBMXUSRYBDXAL-QZADHAJISA-N
Inchi IDInChI=1S/C45H73N13O10/c1-6-26(4)36(41(65)55-33(43(67)68)23-25(2)3)56-38(62)32(24-28-15-17-29(60)18-16-28)54-40(64)35-14-10-22-58(35)42(66)31(12-8-20-51-45(48)49)53-37(61)30(11-7-19-50-44(46)47)52-39(63)34-13-9-21-57(34)27(5)59/h15-18,25-26,30-36,60H,6-14,19-24H2,1-5H3,(H,52,63)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,67,68)(H4,46,47,50)(H4,48,49,51)/t26-,30+,31+,32+,33+,34+,35+,36+/m1/s1
PubChem CID44386001
ChEMBLCHEMBL174771
IUPHARN/A
BindingDB50281785
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
410700Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417