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

NameCHEMBL33940
Molecular formulaC26H39N11O4
IUPAC name3-amino-N-[(2S)-1-[[(2S)-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
Molecular weight569.671
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP0.9
Synonyms5-Amino-1H-[1,2,4]triazole-3-carboxylic acid ((S)-1-{(S)-1-[((S)-carbamoyl-phenyl-methyl)-carbamoyl]-4-guanidino-butylcarbamoyl}-2-cyclohexyl-ethyl)-amide
BDBM50077720
Inchi KeyBINWWXFRVLPIPV-FHWLQOOXSA-N
Inchi IDInChI=1S/C26H39N11O4/c27-20(38)19(16-10-5-2-6-11-16)34-22(39)17(12-7-13-31-25(28)29)32-23(40)18(14-15-8-3-1-4-9-15)33-24(41)21-35-26(30)37-36-21/h2,5-6,10-11,15,17-19H,1,3-4,7-9,12-14H2,(H2,27,38)(H,32,40)(H,33,41)(H,34,39)(H4,28,29,31)(H3,30,35,36,37)/t17-,18-,19-/m0/s1
PubChem CID44280768
ChEMBLCHEMBL33940
IUPHARN/A
BindingDB50077720
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
24600Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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