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

NameCHEMBL437260
Molecular formulaC88H86F4N16O12
IUPAC nameethyl 3-[[benzyl-[2-[[(2S)-1-[3-[3-[3-[[(2S)-2-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]propanoyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
Molecular weight1635.75
Hydrogen bond acceptor22
Hydrogen bond donor8
XlogP9.5
SynonymsBDBM50376882
Inchi KeyABRSXEGOPVFFGV-ATMVKLMESA-N
Inchi IDInChI=1S/C88H86F4N16O12/c1-7-93-85(117)99-63-38-34-61(35-39-63)77-73(107-81(113)67(83(115)119-9-3)49-105(87(107)101-77)47-65-69(89)30-18-31-70(65)90)51-103(45-59-22-13-11-14-23-59)53-75(109)97-55(5)79(111)95-42-20-28-57-26-17-27-58(44-57)29-21-43-96-80(112)56(6)98-76(110)54-104(46-60-24-15-12-16-25-60)52-74-78(62-36-40-64(41-37-62)100-86(118)94-8-2)102-88-106(48-66-71(91)32-19-33-72(66)92)50-68(82(114)108(74)88)84(116)120-10-4/h11-19,22-27,30-41,44,49-50,55-56H,7-10,42-43,45-48,51-54H2,1-6H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H2,93,99,117)(H2,94,100,118)/t55-,56-/m0/s1
PubChem CID44451474
ChEMBLCHEMBL437260
IUPHARN/A
BindingDB50376882
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1110Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328

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