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

NameCHEMBL237097
Molecular formulaC36H50N4O3S
IUPAC nameN-[1-[[(2R)-1-[3-(dibutylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
Molecular weight618.881
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP7.7
SynonymsBDBM50002940
Inchi KeyFHBFYBOSRIQZHG-SSEXGKCCSA-N
Inchi IDInChI=1S/C36H50N4O3S/c1-3-5-23-40(24-6-4-2)25-15-22-37-33(41)30(26-28-16-9-7-10-17-28)38-35(43)36(20-13-8-14-21-36)39-34(42)32-27-29-18-11-12-19-31(29)44-32/h7,9-12,16-19,27,30H,3-6,8,13-15,20-26H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1
PubChem CID10121831
ChEMBLCHEMBL237097
IUPHARN/A
BindingDB50002940
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
78269Substance-K receptorP21452TACR2Homo sapiens (Human)398
78270Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402

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