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

NameCHEMBL3663361
Molecular formulaC48H67N17O10
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(4-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1042.17
Hydrogen bond acceptor13
Hydrogen bond donor15
XlogP-3.1
SynonymsBDBM160199
SCHEMBL14995999
US9040663, 45
Inchi KeyBEWAJKVPEQRJLN-WXGGJXKYSA-N
Inchi IDInChI=1S/C48H67N17O10/c1-26(67)59-33(10-5-19-56-47(51)52)41(70)62-35-16-17-39(68)55-18-4-9-32(40(50)69)60-45(74)37(22-29-24-58-31-8-3-2-7-30(29)31)64-42(71)34(11-6-20-57-48(53)54)61-44(73)36(21-27-12-14-28(23-49)15-13-27)63-46(75)38(25-66)65-43(35)72/h2-3,7-8,12-15,24,32-38,58,66H,4-6,9-11,16-22,25H2,1H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,75)(H,64,71)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36+,37-,38-/m0/s1
PubChem CID89602949
ChEMBLCHEMBL3663361
IUPHARN/A
BindingDB160199
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
465605Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
517439Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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