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

NameCHEMBL556330
Molecular formulaC34H48N6O6
IUPAC name(4S)-4-[[4-[4-(aminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
Molecular weight636.794
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP1.2
Synonyms(4S)4-[({4-[4-(Aminomethyl)piperidin-1-yl]-6-phenylpyridin-2-yl}carbonyl)amino]-5-{4-[(hexyloxy)carbonyl]piperazin-1-yl}-5-oxopentanoic Acid
BDBM50298137
(S)-4-(4-(4-(aminomethyl)piperidin-1-yl)-6-phenylpicolinamido)-5-(4-(hexyloxycarbonyl)piperazin-1-yl)-5-oxopentanoic acid
Inchi KeyBMTMPFRLYSCFFW-NDEPHWFRSA-N
Inchi IDInChI=1S/C34H48N6O6/c1-2-3-4-8-21-46-34(45)40-19-17-39(18-20-40)33(44)28(11-12-31(41)42)37-32(43)30-23-27(38-15-13-25(24-35)14-16-38)22-29(36-30)26-9-6-5-7-10-26/h5-7,9-10,22-23,25,28H,2-4,8,11-21,24,35H2,1H3,(H,37,43)(H,41,42)/t28-/m0/s1
PubChem CID45271155
ChEMBLCHEMBL556330
IUPHARN/A
BindingDB50298137
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
27762P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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