Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

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

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

You can:

Ligand

NameUS8551978, I-14
Molecular formulaC45H52N6O7
IUPAC name[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
Molecular weight788.946
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP3.9
SynonymsUS8816088, I-15
SCHEMBL730345
BDBM6384
CHEMBL3645363
AKYUMGLGSXQSCR-FAIXQHPJSA-N
[ Show all ]
Inchi KeyAKYUMGLGSXQSCR-FAIXQHPJSA-N
Inchi IDInChI=1S/C45H52N6O7/c1-50(43(56)24-28-51-26-22-34(23-27-51)58-45(57)48-38-12-6-5-11-35(38)32-9-3-2-4-10-32)25-8-7-13-41(54)47-33-16-14-31(15-17-33)29-46-30-40(53)36-18-20-39(52)44-37(36)19-21-42(55)49-44/h2-6,9-12,14-21,34,40,46,52-53H,7-8,13,22-30H2,1H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
PubChem CID56953428
ChEMBLCHEMBL3645363
IUPHARN/A
BindingDB6384
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
533942Beta-2 adrenergic receptorP07550ADRB2Homo sapiens (Human)413
8036Muscarinic acetylcholine receptor M3P20309CHRM3Homo sapiens (Human)590

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