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 DMFold 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

NameCHEMBL569912
Molecular formulaC31H41N5O6S
IUPAC name(4S)-4-[(6-cyclopentylsulfanyl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight611.758
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP4.5
SynonymsBDBM50302680
(S)-4-(6-(cyclopentylthio)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
Inchi KeyAGTQKMKCEYTVNM-DEOSSOPVSA-N
Inchi IDInChI=1S/C31H41N5O6S/c1-2-3-9-20-42-31(41)36-18-16-35(17-19-36)30(40)24(14-15-27(37)38)33-29(39)25-21-26(43-23-12-7-8-13-23)34-28(32-25)22-10-5-4-6-11-22/h4-6,10-11,21,23-24H,2-3,7-9,12-20H2,1H3,(H,33,39)(H,37,38)/t24-/m0/s1
PubChem CID45485882
ChEMBLCHEMBL569912
IUPHARN/A
BindingDB50302680
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
5200P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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