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

NameCHEMBL58864
Molecular formulaC19H27N3O3
IUPAC namepropan-2-yl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate
Molecular weight345.443
Hydrogen bond acceptor3
Hydrogen bond donor3
XlogP3.4
SynonymsBDBM50289848
[(S)-2-(1H-Indol-3-yl)-1-isobutylcarbamoyl-ethyl]-carbamic acid isopropyl ester
Inchi KeyKFPXFCFRUWVYCS-KRWDZBQOSA-N
Inchi IDInChI=1S/C19H27N3O3/c1-12(2)10-21-18(23)17(22-19(24)25-13(3)4)9-14-11-20-16-8-6-5-7-15(14)16/h5-8,11-13,17,20H,9-10H2,1-4H3,(H,21,23)(H,22,24)/t17-/m0/s1
PubChem CID44301563
ChEMBLCHEMBL58864
IUPHARN/A
BindingDB50289848
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
167989Neuromedin-B receptorP28336NMBRHomo sapiens (Human)390

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