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

NameCHEMBL265879
Molecular formulaC83H105ClN18O16
IUPAC name(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Molecular weight1646.31
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP3.7
SynonymsBDBM50170789
Inchi KeyADFZDPBLXBNPSV-NYWLXXSZSA-N
Inchi IDInChI=1S/C83H105ClN18O16/c1-46(2)36-69(79(114)93-60(17-10-11-34-88-47(3)4)81(116)102-35-13-18-68(102)78(113)89-48(5)71(85)106)101(7)80(115)66(40-52-24-31-59(32-25-52)92-82(86)117)97-75(110)63(39-51-22-29-58(30-23-51)91-72(107)65-43-70(105)100-83(118)99-65)96-77(112)67(45-103)98-76(111)64(42-54-14-12-33-87-44-54)95-74(109)62(38-50-20-27-57(84)28-21-50)94-73(108)61(90-49(6)104)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,44,46-48,60-69,88,103H,10-11,13,17-18,34-36,38-43,45H2,1-7H3,(H2,85,106)(H,89,113)(H,90,104)(H,91,107)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,110)(H,98,111)(H3,86,92,117)(H2,99,100,105,118)/t48-,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+/m1/s1
PubChem CID44398047
ChEMBLCHEMBL265879
IUPHARN/A
BindingDB50170789
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
2247Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328

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