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

NameCHEMBL190080
Molecular formulaC46H69N13O8
IUPAC name(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Molecular weight932.141
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.2
SynonymsBDBM50410247
Inchi KeyGKWBRFGCZAYVJV-XEZIGOATSA-N
Inchi IDInChI=1S/C46H69N13O8/c1-3-4-17-36(55-31(2)60)43(65)54-28-40(62)56-37(19-10-11-21-47)44(66)57-38(25-32-14-6-5-7-15-32)45(67)59(23-13-12-22-51-46(49)50)30-42(64)58(29-41(63)53-27-39(48)61)24-20-33-26-52-35-18-9-8-16-34(33)35/h5-9,14-16,18,26,36-38,52H,3-4,10-13,17,19-25,27-30,47H2,1-2H3,(H2,48,61)(H,53,63)(H,54,65)(H,55,60)(H,56,62)(H,57,66)(H4,49,50,51)/t36-,37-,38+/m0/s1
PubChem CID11274575
ChEMBLCHEMBL190080
IUPHARN/A
BindingDB50410247
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
99058Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
99056Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
99057Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325

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