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

NameCHEMBL247945
Molecular formulaC38H35N5O3
IUPAC nameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[2-(4-tert-butylphenyl)-5-isoquinolin-3-ylpyrazol-3-yl]benzamide
Molecular weight609.73
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP7.0
SynonymsBDBM50206400
N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-3-(1-(4-tert-butylphenyl)-3-(isoquinolin-3-yl)-1H-pyrazol-5-yl)benzamide
SCHEMBL4944493
Inchi KeyKEUNWJNSNZWHBS-UMSFTDKQSA-N
Inchi IDInChI=1S/C38H35N5O3/c1-38(2,3)29-13-15-30(16-14-29)43-35(22-33(42-43)32-21-25-7-4-5-8-28(25)23-40-32)26-9-6-10-27(20-26)37(46)41-34(36(39)45)19-24-11-17-31(44)18-12-24/h4-18,20-23,34,44H,19H2,1-3H3,(H2,39,45)(H,41,46)/t34-/m0/s1
PubChem CID44440748
ChEMBLCHEMBL247945
IUPHARN/A
BindingDB50206400
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
167409Lutropin-choriogonadotropic hormone receptorP22888LHCGRHomo sapiens (Human)699

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