Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

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

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL3717681
Molecular formulaC33H34N8O3
IUPAC name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
Molecular weight590.688
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP3.1
SynonymsSCHEMBL14020511
Inchi KeyWHNYQHWYHHGWHD-LJAQVGFWSA-N
Inchi IDInChI=1S/C33H34N8O3/c34-30(42)29(13-7-18-39-33(35)36)41-28-15-14-23(32(43)38-19-16-24-9-4-5-17-37-24)21-27(28)40-31(41)22-8-6-12-26(20-22)44-25-10-2-1-3-11-25/h1-6,8-12,14-15,17,20-21,29H,7,13,16,18-19H2,(H2,34,42)(H,38,43)(H4,35,36,39)/t29-/m0/s1
PubChem CID59819673
ChEMBLCHEMBL3717681
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
532044Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322
532045Mas-related G-protein coupled receptor member X2Q96LB1MRGPRX2Homo sapiens (Human)330
532046Mas-related G-protein coupled receptor member X2Q4QXU5MRGPRX2Macaca mulatta (Rhesus macaque)329

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