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

NameCHEMBL2372087
Molecular formulaC45H70N8O13
IUPAC name(2S)-2-hydroxy-N-[(6S,9R,16S,17S,20R,23S)-21-hydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-7-phenylmethoxy-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide
Molecular weight931.098
Hydrogen bond acceptor15
Hydrogen bond donor7
XlogP3.2
SynonymsN/A
Inchi KeyDEZVAKJACVDRBV-DWHNIGDHSA-N
Inchi IDInChI=1S/C45H70N8O13/c1-9-27(4)23-32-19-20-45(62,66-30(32)7)44(8,61)43(60)49-36-37(26(2)3)65-42(59)29(6)52(63)39(56)33-17-13-21-47-50(33)35(54)24-46-38(55)28(5)53(64-25-31-15-11-10-12-16-31)40(57)34-18-14-22-48-51(34)41(36)58/h10-12,15-16,26-30,32-34,36-37,47-48,61-63H,9,13-14,17-25H2,1-8H3,(H,46,55)(H,49,60)/t27-,28-,29+,30+,32+,33-,34+,36-,37-,44+,45+/m0/s1
PubChem CID14735089
ChEMBLCHEMBL2372087
IUPHARN/A
BindingDBN/A
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
58302C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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