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

NameCHEMBL242625
Molecular formulaC32H39N5O4S
IUPAC nameN-[1-[[(2R)-1-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular weight589.755
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP3.5
SynonymsN/A
Inchi KeyDRZJIWHMRQXGEA-RUZDIDTESA-N
Inchi IDInChI=1S/C32H39N5O4S/c1-36-17-19-37(20-18-36)28(38)13-16-33-29(39)25(21-23-9-3-2-4-10-23)34-31(41)32(14-7-8-15-32)35-30(40)27-22-24-11-5-6-12-26(24)42-27/h2-6,9-12,22,25H,7-8,13-21H2,1H3,(H,33,39)(H,34,41)(H,35,40)/t25-/m1/s1
PubChem CID23626413
ChEMBLCHEMBL242625
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
67394Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402
67395Substance-K receptorP21452TACR2Homo sapiens (Human)398

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