Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL384085
Molecular formulaC55H75N17O11
IUPAC name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]butanediamide
Molecular weight1150.31
Hydrogen bond acceptor14
Hydrogen bond donor15
XlogP-0.5
SynonymsN/A
Inchi KeyNMXIRZRFOYFSAL-LWPWVMEPSA-N
Inchi IDInChI=1S/C55H75N17O11/c1-29(2)15-38(48(58)76)68-52(80)39(16-30(3)4)70-53(81)42(19-34-24-59-27-63-34)67-47(75)26-62-50(78)41(18-33-23-61-37-14-10-9-13-36(33)37)69-49(77)31(5)65-51(79)40(17-32-11-7-6-8-12-32)71-54(82)43(20-35-25-60-28-64-35)72-55(83)44(21-45(57)73)66-46(74)22-56/h6-14,23-25,27-31,38-44,61H,15-22,26,56H2,1-5H3,(H2,57,73)(H2,58,76)(H,59,63)(H,60,64)(H,62,78)(H,65,79)(H,66,74)(H,67,75)(H,68,80)(H,69,77)(H,70,81)(H,71,82)(H,72,83)/t31-,38-,39-,40+,41+,42+,43-,44-/m0/s1
PubChem CID44361765
ChEMBLCHEMBL384085
IUPHARN/A
BindingDBN/A
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
227351Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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