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 ●DMFold ●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

NameCHEMBL412680
Molecular formulaC54H81N15O16S
IUPAC name(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1228.39
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP-8.7
SynonymsBDBM50033575
Tyr-Ser-Phe-Lys-Asp-Met-Gln-Pro-Gly-Arg
Inchi KeyWRSUAEFOSNASPN-JBRKIFEHSA-N
Inchi IDInChI=1S/C54H81N15O16S/c1-86-24-20-35(47(78)65-36(18-19-42(57)72)52(83)69-23-8-13-41(69)51(82)61-28-43(73)62-37(53(84)85)12-7-22-60-54(58)59)64-49(80)39(27-44(74)75)67-46(77)34(11-5-6-21-55)63-48(79)38(26-30-9-3-2-4-10-30)66-50(81)40(29-70)68-45(76)33(56)25-31-14-16-32(71)17-15-31/h2-4,9-10,14-17,33-41,70-71H,5-8,11-13,18-29,55-56H2,1H3,(H2,57,72)(H,61,82)(H,62,73)(H,63,79)(H,64,80)(H,65,78)(H,66,81)(H,67,77)(H,68,76)(H,74,75)(H,84,85)(H4,58,59,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID10418881
ChEMBLCHEMBL412680
IUPHARN/A
BindingDB50033575
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
380714C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350
380715C5a anaphylatoxin chemotactic receptor 1O70129C5AR1Cavia porcellus (Guinea pig)345

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218