Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL2372395
Molecular formulaC28H38N6O7S
IUPAC namemethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]acetate
Molecular weight602.707
Hydrogen bond acceptor9
Hydrogen bond donor5
XlogP0.1
Synonyms[(2-{2-[2-Guanidino-3-(4-hydroxy-phenyl)-propionylamino]-4-methanesulfinyl-butyrylamino}-3-phenyl-propionyl)-methyl-amino]-acetic acid methyl ester
BDBM50019830
Inchi KeyAVGMCYZFGPJTPW-VGORAETMSA-N
Inchi IDInChI=1S/C28H38N6O7S/c1-34(17-24(36)41-2)27(39)23(16-18-7-5-4-6-8-18)32-25(37)21(13-14-42(3)40)31-26(38)22(33-28(29)30)15-19-9-11-20(35)12-10-19/h4-12,21-23,35H,13-17H2,1-3H3,(H,31,38)(H,32,37)(H4,29,30,33)/t21-,22-,23-,42?/m0/s1
PubChem CID73345679
ChEMBLCHEMBL2372395
IUPHARN/A
BindingDB50019830
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
15275Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
15277Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
15276Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417