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

NameCHEMBL2172264
Molecular formulaC29H37N7O9
IUPAC name(4S)-4-[[5-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
Molecular weight627.655
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP0.3
SynonymsBDBM50397193
SCHEMBL953032
Inchi KeyBATFERYXLOIMMT-UNMCSNQZSA-N
Inchi IDInChI=1S/C29H37N7O9/c1-2-44-29(43)34-15-13-33(14-16-34)28(42)20(10-11-25(38)39)31-27(41)21-17-24(36(32-21)19-7-4-3-5-8-19)45-18-23(37)35-12-6-9-22(35)26(30)40/h3-5,7-8,17,20,22H,2,6,9-16,18H2,1H3,(H2,30,40)(H,31,41)(H,38,39)/t20-,22-/m0/s1
PubChem CID44128387
ChEMBLCHEMBL2172264
IUPHARN/A
BindingDB50397193
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
19155P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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