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 ●DMFold ●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

NameCHEMBL308813
Molecular formulaC42H36Cl2N4O6S
IUPAC name5-[[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Molecular weight795.732
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP4.0
SynonymsCHEMBL1907786
5-{3-[3-((S)-1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenyl]-thioureido}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
BDBM50290072
BDBM50369225
3,4-Dichloro-N-methyl-N-[(S)-alpha-(pyrrolizinomethyl)-3-[3-[3-carboxy-4-(3-oxo-6-hydroxy-3H-xanthen-9-yl)phenyl]thioureido]benzyl]benzeneacetamide
Inchi KeyBNQHZDZAQDLXCJ-PSXMRANNSA-N
Inchi IDInChI=1S/C42H36Cl2N4O6S/c1-47(39(51)18-24-7-14-34(43)35(44)17-24)36(23-48-15-2-3-16-48)25-5-4-6-26(19-25)45-42(55)46-27-8-11-30(33(20-27)41(52)53)40-31-12-9-28(49)21-37(31)54-38-22-29(50)10-13-32(38)40/h4-14,17,19-22,36,49H,2-3,15-16,18,23H2,1H3,(H,52,53)(H2,45,46,55)/t36-/m1/s1
PubChem CID10676779
ChEMBLCHEMBL308813
IUPHARN/A
BindingDB50369225, 50290072
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
28338Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
28337Kappa-type opioid receptorP33534Oprk1Mus musculus (Mouse)380
28339Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
28340Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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