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

NameCHEMBL2370058
Molecular formulaC45H63N11O8
IUPAC nametert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-[(2S)-2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Molecular weight886.068
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP2.1
SynonymsN/A
Inchi KeyGAXLHOMRDONJTO-ILHQSSGPSA-N
Inchi IDInChI=1S/C45H63N11O8/c1-27(51-38(58)32(18-11-21-49-43(46)47)54-44(63)64-45(2,3)4)37(57)52-33(25-29-26-50-31-17-10-9-16-30(29)31)39(59)53-34(24-28-14-7-6-8-15-28)41(61)56-23-13-20-36(56)42(62)55-22-12-19-35(55)40(60)48-5/h6-10,14-17,26-27,32-36,50H,11-13,18-25H2,1-5H3,(H,48,60)(H,51,58)(H,52,57)(H,53,59)(H,54,63)(H4,46,47,49)/t27-,32-,33+,34-,35-,36+/m0/s1
PubChem CID73356094
ChEMBLCHEMBL2370058
IUPHARN/A
BindingDBN/A
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
92016Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
92017Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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