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

NameCHEMBL3331510
Molecular formulaC50H62N10O10S2
IUPAC name(2S)-2-amino-N-[(4S,10S,15S,21S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10,15-dibenzyl-3,3,22,22-tetramethyl-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,9,12,13,16,19-hexazacyclodocos-4-yl]-3-(4-hydroxyphenyl)propanamide
Molecular weight1027.23
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP2.3
SynonymsBDBM50026762
Inchi KeyBNEJMYFGXBQLFU-CIJOKURBSA-N
Inchi IDInChI=1S/C50H62N10O10S2/c1-49(2)41(57-43(65)35(51)23-31-15-19-33(61)20-16-31)47(69)53-27-39(63)55-37(25-29-11-7-5-8-12-29)45(67)59-60-46(68)38(26-30-13-9-6-10-14-30)56-40(64)28-54-48(70)42(50(3,4)72-71-49)58-44(66)36(52)24-32-17-21-34(62)22-18-32/h5-22,35-38,41-42,61-62H,23-28,51-52H2,1-4H3,(H,53,69)(H,54,70)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t35-,36-,37-,38-,41-,42-/m0/s1
PubChem CID118713810
ChEMBLCHEMBL3331510
IUPHARN/A
BindingDB50026762
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
442767Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
442770Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
442769Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
442766Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
442768Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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