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

NameCHEMBL2177247
Molecular formulaC66H100N18O13S
IUPAC name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1385.7
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP0.4
SynonymsN/A
Inchi KeyLSRJBRMQPOSBJD-JGOUKWIESA-N
Inchi IDInChI=1S/C66H100N18O13S/c1-37(2)29-47(59(91)76-45(21-14-25-72-66(69)70)57(89)77-46(54(68)86)31-41-17-10-8-11-18-41)79-63(95)53-23-16-27-84(53)65(97)50(30-38(3)4)81-56(88)40(6)74-55(87)39(5)75-58(90)48(32-42-19-12-9-13-20-42)78-61(93)51(35-85)82-60(92)49(33-43-34-71-36-73-43)80-62(94)52-22-15-26-83(52)64(96)44(67)24-28-98-7/h8-13,17-20,34,36-40,44-53,85H,14-16,21-33,35,67H2,1-7H3,(H2,68,86)(H,71,73)(H,74,87)(H,75,90)(H,76,91)(H,77,89)(H,78,93)(H,79,95)(H,80,94)(H,81,88)(H,82,92)(H4,69,70,72)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PubChem CID71455337
ChEMBLCHEMBL2177247
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
195492Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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