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

NameCHEMBL3967904
Molecular formulaC79H117N25O21S
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanoic acid
Molecular weight1785.02
Hydrogen bond acceptor25
Hydrogen bond donor26
XlogP-6.9
SynonymsN/A
Inchi KeyHKVUCAZMMVHJQS-RAFUSTBSSA-N
Inchi IDInChI=1S/C79H117N25O21S/c1-39(2)29-54(75(122)96-48(66(83)113)25-28-126-6)101-76(123)57(32-44-35-86-38-92-44)94-63(110)37-91-78(125)65(40(3)4)104-67(114)41(5)93-74(121)56(31-43-34-89-47-12-8-7-11-46(43)47)103-73(120)52(20-23-60(81)107)100-77(124)58(33-61(82)108)95-62(109)36-90-68(115)55(30-42-15-17-45(105)18-16-42)102-70(117)50(14-10-27-88-79(84)85)97-71(118)51(19-22-59(80)106)99-72(119)53(21-24-64(111)112)98-69(116)49-13-9-26-87-49/h7-8,11-12,15-18,34-35,38-41,48-58,65,87,89,105H,9-10,13-14,19-33,36-37H2,1-6H3,(H2,80,106)(H2,81,107)(H2,82,108)(H2,83,113)(H,86,92)(H,90,115)(H,91,125)(H,93,121)(H,94,110)(H,95,109)(H,96,122)(H,97,118)(H,98,116)(H,99,119)(H,100,124)(H,101,123)(H,102,117)(H,103,120)(H,104,114)(H,111,112)(H4,84,85,88)/t41-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-/m0/s1
PubChem CID134150032
ChEMBLCHEMBL3967904
IUPHARN/A
BindingDBN/A
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
549304Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
549303Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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