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

NameCHEMBL1083873
Molecular formulaC36H44N4O2S2
IUPAC name6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular weight628.894
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP7.1
SynonymsBDBM50415940
Inchi KeyGFOLTSIILMYURY-PMERELPUSA-N
Inchi IDInChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
PubChem CID46237301
ChEMBLCHEMBL1083873
IUPHARN/A
BindingDB50415940
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
95220Substance-K receptorP21452TACR2Homo sapiens (Human)398
95221Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402

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