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

NameCHEMBL42224
Molecular formulaC38H53FN10O5
IUPAC nameN-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[(1S)-1-(2,3-diaminopropanoylamino)-2-(4-fluorophenyl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
Molecular weight748.905
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP2.3
SynonymsBDBM50070671
2-[(S)-1-(2,3-Diamino-propionylamino)-2-(4-fluoro-phenyl)-ethyl]-5-methyl-oxazole-4-carboxylic acid [(S)-1-((S)-1-benzylcarbamoyl-4-guanidino-butylcarbamoyl)-2-cyclohexyl-ethyl]-amide
Inchi KeyAYKLXLKHNRTGOK-BQFSGGQZSA-N
Inchi IDInChI=1S/C38H53FN10O5/c1-23-32(49-37(54-23)31(48-33(50)28(41)21-40)20-25-14-16-27(39)17-15-25)36(53)47-30(19-24-9-4-2-5-10-24)35(52)46-29(13-8-18-44-38(42)43)34(51)45-22-26-11-6-3-7-12-26/h3,6-7,11-12,14-17,24,28-31H,2,4-5,8-10,13,18-22,40-41H2,1H3,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H4,42,43,44)/t28?,29-,30-,31-/m0/s1
PubChem CID44290276
ChEMBLCHEMBL42224
IUPHARN/A
BindingDB50070671
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
17521Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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