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

NameCHEMBL413888
Molecular formulaC81H106N16O17S2
IUPAC name(1R,4R,7R,10S,15R,18S,21S,24S,27R,30S,33S)-7-(4-aminobutyl)-10-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4,24-dibenzyl-27-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-3,6,9,17,20,23,26,29,32,35,38-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-2,5,8,16,19,22,25,28,31,34,39-undecazabicyclo[19.14.8]tritetracontane-15-carboxylic acid
Molecular weight1639.95
Hydrogen bond acceptor22
Hydrogen bond donor20
XlogP0.7
SynonymsBDBM50159453
cyclo(7-12) Des-AA1,5-[Tyr2,Glu7,D-Trp8,IAmp9,Lys12]SRIF
Inchi KeyAZFKTTJVIZFLRY-ASJVOSTASA-N
Inchi IDInChI=1S/C81H106N16O17S2/c1-46(2)85-41-52-26-24-51(25-27-52)39-63-77(109)97-69(47(3)99)80(112)93-62(38-49-18-8-5-9-19-49)75(107)87-59-23-13-15-35-84-68(101)33-32-60(73(105)92-64(76(108)91-63)40-53-42-86-57-21-11-10-20-55(53)57)89-74(106)61(37-48-16-6-4-7-17-48)90-71(103)58(22-12-14-34-82)88-79(111)66(95-70(102)56(83)36-50-28-30-54(100)31-29-50)44-115-116-45-67(81(113)114)96-78(110)65(43-98)94-72(59)104/h4-11,16-21,24-31,42,46-47,56,58-67,69,85-86,98-100H,12-15,22-23,32-41,43-45,82-83H2,1-3H3,(H,84,101)(H,87,107)(H,88,111)(H,89,106)(H,90,103)(H,91,108)(H,92,105)(H,93,112)(H,94,104)(H,95,102)(H,96,110)(H,97,109)(H,113,114)/t47-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1
PubChem CID44388106
ChEMBLCHEMBL413888
IUPHARN/A
BindingDB50159453
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
18097Somatostatin receptor type 1P30872SSTR1Homo sapiens (Human)391
18095Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369
18096Somatostatin receptor type 3P32745SSTR3Homo sapiens (Human)418
18093Somatostatin receptor type 4P31391SSTR4Homo sapiens (Human)388
18094Somatostatin receptor type 5P35346SSTR5Homo sapiens (Human)364

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