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

NameCHEMBL408616
Molecular formulaC52H63N9O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight974.129
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP4.9
SynonymsBDBM50285155
Ac-dBHG-His-Asp-Ile-Ile-Trp-OH
Inchi KeyCEXDVGGVBCSCAX-BWDJFZLOSA-N
Inchi IDInChI=1S/C52H63N9O10/c1-6-28(3)44(49(67)59-41(52(70)71)22-33-25-54-38-19-13-12-16-35(33)38)61-50(68)45(29(4)7-2)60-48(66)40(24-42(63)64)57-47(65)39(23-34-26-53-27-55-34)58-51(69)46(56-30(5)62)43-36-17-10-8-14-31(36)20-21-32-15-9-11-18-37(32)43/h8-19,25-29,39-41,43-46,54H,6-7,20-24H2,1-5H3,(H,53,55)(H,56,62)(H,57,65)(H,58,69)(H,59,67)(H,60,66)(H,61,68)(H,63,64)(H,70,71)/t28-,29-,39-,40-,41-,44-,45-,46+/m0/s1
PubChem CID44304700
ChEMBLCHEMBL408616
IUPHARN/A
BindingDB50285155
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
40368Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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