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

NameCHEMBL405916
Molecular formulaC55H65N7O11
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-(4-hydroxyphenyl)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 weight1000.16
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP6.3
SynonymsAc-dBHG-Tyr-Asp-Ile-Ile-Trp-OH
BDBM50285141
Inchi KeyGOMJXJNWVQKFIZ-JAMJHWDISA-N
Inchi IDInChI=1S/C55H65N7O11/c1-6-30(3)47(52(69)60-44(55(72)73)27-36-29-56-41-19-13-12-16-38(36)41)62-53(70)48(31(4)7-2)61-51(68)43(28-45(65)66)58-50(67)42(26-33-20-24-37(64)25-21-33)59-54(71)49(57-32(5)63)46-39-17-10-8-14-34(39)22-23-35-15-9-11-18-40(35)46/h8-21,24-25,29-31,42-44,46-49,56,64H,6-7,22-23,26-28H2,1-5H3,(H,57,63)(H,58,67)(H,59,71)(H,60,69)(H,61,68)(H,62,70)(H,65,66)(H,72,73)/t30-,31-,42-,43-,44-,47-,48-,49+/m0/s1
PubChem CID44304801
ChEMBLCHEMBL405916
IUPHARN/A
BindingDB50285141
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
101357Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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