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

NameSCHEMBL8368801
Molecular formulaC50H69N17O9
IUPAC name(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-[(4-cyanophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
Molecular weight1052.21
Hydrogen bond acceptor12
Hydrogen bond donor13
XlogP-2.3
SynonymsCHEMBL3663355
BDBM160193
US9040663, 39
Inchi KeyBNFUXYDGIWJQJN-IJRTVYNZSA-N
Inchi IDInChI=1S/C50H69N17O9/c1-28(68)61-35(11-5-21-58-49(53)54)43(71)64-37-18-19-41(69)57-20-4-10-34(42(52)70)62-46(74)39(25-31-27-60-33-9-3-2-8-32(31)33)65-44(72)36(12-6-22-59-50(55)56)63-45(73)38(24-29-14-16-30(26-51)17-15-29)66-47(75)40-13-7-23-67(40)48(37)76/h2-3,8-9,14-17,27,34-40,60H,4-7,10-13,18-25H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,74)(H,63,73)(H,64,71)(H,65,72)(H,66,75)(H4,53,54,58)(H4,55,56,59)/t34-,35-,36-,37-,38+,39-,40-/m0/s1
PubChem CID49847198
ChEMBLCHEMBL3663355
IUPHARN/A
BindingDB160193
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
466355Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
517461Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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