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

NameCHEMBL265229
Molecular formulaC45H66N12O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
Molecular weight887.1
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP3.9
SynonymsBDBM50012303
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-{[2-(3H-imidazol-4-yl)-1-(1-isobutyl-hexylcarbamoyl)-ethylcarbamoyl]-methyl}-3-methyl-butyramide
Inchi KeyYTTRJMIYIJHLCA-HPHLLARLSA-N
Inchi IDInChI=1S/C45H66N12O7/c1-8-9-10-13-31(16-26(2)3)54-43(62)38(19-33-22-47-25-51-33)55-39(59)23-49-45(64)40(27(4)5)57-41(60)28(6)52-42(61)36(17-30-20-48-35-15-12-11-14-34(30)35)56-44(63)37(53-29(7)58)18-32-21-46-24-50-32/h11-12,14-15,20-22,24-28,31,36-38,40,48H,8-10,13,16-19,23H2,1-7H3,(H,46,50)(H,47,51)(H,49,64)(H,52,61)(H,53,58)(H,54,62)(H,55,59)(H,56,63)(H,57,60)/t28-,31-,36-,37-,38-,40-/m0/s1
PubChem CID44306328
ChEMBLCHEMBL265229
IUPHARN/A
BindingDB50012303
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
419112Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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