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

NameCHEMBL2369766
Molecular formulaC43H61N9O9
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight848.015
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP2.0
SynonymsBDBM50283256
(S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-({(S)-1-[(S)-1-({[(S)-1-((S)-1-carbamoyl-hexylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-amide)
Inchi KeyLQKHJWOPYAODQL-CVUOCSEZSA-N
Inchi IDInChI=1S/C43H61N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h6-7,9-16,26,29-34H,4-5,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/t29-,30-,31-,32-,33-,34-/m0/s1
PubChem CID73345408
ChEMBLCHEMBL2369766
IUPHARN/A
BindingDB50283256
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
193909Neuromedin-K receptorP30098TACR3Cavia porcellus (Guinea pig)440
193907Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
193908Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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