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

NameCHEMBL223642
Molecular formulaC46H64N10O12
IUPAC name(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
Molecular weight949.076
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP-2.5
SynonymsBDBM50422950
Inchi KeyDEFKZRVDAFGGJP-LFCJLEJMSA-N
Inchi IDInChI=1S/C46H64N10O12/c1-25(2)37(54-43(65)33(23-36(59)60)53-46(68)38(27(4)57)55-41(63)30-17-11-19-48-30)45(67)49-24-35(58)56-20-12-18-34(56)44(66)52-32(22-29-15-9-6-10-16-29)42(64)50-26(3)40(62)51-31(39(47)61)21-28-13-7-5-8-14-28/h5-10,13-16,25-27,30-34,37-38,48,57H,11-12,17-24H2,1-4H3,(H2,47,61)(H,49,67)(H,50,64)(H,51,62)(H,52,66)(H,53,68)(H,54,65)(H,55,63)(H,59,60)/t26-,27+,30-,31-,32-,33-,34-,37-,38-/m0/s1
PubChem CID11286085
ChEMBLCHEMBL223642
IUPHARN/A
BindingDB50422950
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
57714Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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