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

NameCHEMBL132254
Molecular formulaC31H53N9O5
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
Molecular weight631.823
Hydrogen bond acceptor7
Hydrogen bond donor7
XlogP0.8
SynonymsBDBM50031390
(S)-2-{(S)-2-[(S)-2-((S)-2-Amino-propionylamino)-3-phenyl-propionylamino]-4-methyl-pentanoylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-4-guanidino-butyl)-methyl-amide
Inchi KeyAVBWDBOLHAFBJR-NPJMLQJUSA-N
Inchi IDInChI=1S/C31H53N9O5/c1-18(2)15-22(38-29(44)23(37-27(42)20(5)32)17-21-11-8-7-9-12-21)28(43)39-24(16-19(3)4)30(45)40(6)25(26(33)41)13-10-14-36-31(34)35/h7-9,11-12,18-20,22-25H,10,13-17,32H2,1-6H3,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/t20-,22-,23-,24-,25-/m0/s1
PubChem CID44354052
ChEMBLCHEMBL132254
IUPHARN/A
BindingDB50031390
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
15166Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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