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

NameCHEMBL439377
Molecular formulaC38H45N7O4
IUPAC name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight663.823
Hydrogen bond acceptor6
Hydrogen bond donor5
XlogP3.3
SynonymsN/A
Inchi KeyBIVMVCHPCLLNJU-ODRDEDCPSA-N
Inchi IDInChI=1S/C38H45N7O4/c1-44-16-18-45(19-17-44)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1
PubChem CID11331994
ChEMBLCHEMBL439377
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
24755Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
24756Substance-K receptorP21452TACR2Homo sapiens (Human)398

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