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

NameCHEMBL1802371
Molecular formulaC46H63N11O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Molecular weight882.08
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP2.6
SynonymsBDBM50347843
Inchi KeyISSQILKWQLKUBS-LQWITFIISA-N
Inchi IDInChI=1S/C46H63N11O7/c47-28-39(58)52-29-40(59)53-36(25-31-16-7-2-8-17-31)43(62)56-38(27-33-20-11-4-12-21-33)45(64)57-37(26-32-18-9-3-10-19-32)44(63)54-34(22-13-23-51-46(49)50)42(61)55-35(41(48)60)24-30-14-5-1-6-15-30/h1-3,5-10,14-19,33-38H,4,11-13,20-29,47H2,(H2,48,60)(H,52,58)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,49,50,51)/t34-,35-,36-,37-,38-/m0/s1
PubChem CID53363626
ChEMBLCHEMBL1802371
IUPHARN/A
BindingDB50347843
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
140959Pyroglutamylated RF-amide peptide receptorQ96P65QRFPRHomo sapiens (Human)431

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