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

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-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 TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

Ligand

NameCHEMBL172506
Molecular formulaC34H42N6O5
IUPAC name(2R)-2-[[2-[(1S)-1-(azepane-1-carbonylamino)-3-methylbutyl]-5-[(1-methylindol-3-yl)methyl]-1,3-oxazole-4-carbonyl]amino]-3-pyridin-2-ylpropanoic acid
Molecular weight614.747
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP4.6
SynonymsBDBM50049982
(R)-2-{[2-{(S)-1-[(Azepane-1-carbonyl)-amino]-3-methyl-butyl}-5-(1-methyl-1H-indol-3-ylmethyl)-oxazole-4-carbonyl]-amino}-3-pyridin-2-yl-propionic acid
Inchi KeyAUUJKEHPADNLED-RRPNLBNLSA-N
Inchi IDInChI=1S/C34H42N6O5/c1-22(2)18-26(37-34(44)40-16-10-4-5-11-17-40)32-38-30(31(41)36-27(33(42)43)20-24-12-8-9-15-35-24)29(45-32)19-23-21-39(3)28-14-7-6-13-25(23)28/h6-9,12-15,21-22,26-27H,4-5,10-11,16-20H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)/t26-,27+/m0/s1
PubChem CID10531851
ChEMBLCHEMBL172506
IUPHARN/A
BindingDB50049982
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14993Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
14994Endothelin-1 receptorP26684EdnraRattus norvegicus (Rat)426

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