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

NameCHEMBL414263
Molecular formulaC55H78N14O11
IUPAC name(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Molecular weight1111.32
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-0.4
Synonyms2-[(Pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-{[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide}
BDBM50037567
Inchi KeyLUIVPHJNMUTNHC-JMNYKWSOSA-N
Inchi IDInChI=1S/C55H78N14O11/c1-32(2)28-42(67-48(74)37(56)29-35-18-20-36(70)21-19-35)53(79)68(3)44(31-34-14-8-5-9-15-34)52(78)65-40(23-25-46(58)72)54(80)69-27-11-17-43(69)51(77)64-39(22-24-45(57)71)50(76)63-38(16-10-26-62-55(60)61)49(75)66-41(47(59)73)30-33-12-6-4-7-13-33/h4-9,12-15,18-21,32,37-44,70H,10-11,16-17,22-31,56H2,1-3H3,(H2,57,71)(H2,58,72)(H2,59,73)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H4,60,61,62)/t37-,38+,39+,40+,41+,42+,43+,44+/m1/s1
PubChem CID10034169
ChEMBLCHEMBL414263
IUPHARN/A
BindingDB50037567
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
196624Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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