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

NameCHEMBL2429981
Molecular formulaC78H124FN19O16Si
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[5-[[(2S)-5-(diaminomethylideneamino)-2-[[4-[2-[4-[ditert-butyl(fluoro)silyl]phenyl]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]pentanoyl]amino]pentanoylamino]pentanediamide
Molecular weight1631.05
Hydrogen bond acceptor19
Hydrogen bond donor19
XlogPNone
SynonymsBDBM50441003
Inchi KeyAQPACODANBKUNA-HCHDHZEVSA-N
Inchi IDInChI=1S/C78H124FN19O16Si/c1-43(2)34-55(59(99)38-62(102)92-56(67(81)106)35-44(3)4)95-72(111)58(37-49-40-84-42-89-49)93-63(103)41-98(14)75(114)64(45(5)6)97-68(107)46(7)90-71(110)57(36-48-39-88-52-21-16-15-20-51(48)52)96-70(109)54(28-29-60(80)100)91-61(101)23-17-18-31-85-69(108)53(22-19-32-87-76(82)83)94-74(113)66(105)65(104)73(112)86-33-30-47-24-26-50(27-25-47)115(79,77(8,9)10)78(11,12)13/h15-16,20-21,24-27,39-40,42-46,53-59,64-66,88,99,104-105H,17-19,22-23,28-38,41H2,1-14H3,(H2,80,100)(H2,81,106)(H,84,89)(H,85,108)(H,86,112)(H,90,110)(H,91,101)(H,92,102)(H,93,103)(H,94,113)(H,95,111)(H,96,109)(H,97,107)(H4,82,83,87)/t46-,53-,54-,55-,56-,57-,58-,59-,64-,65?,66?/m0/s1
PubChem CID72705066
ChEMBLCHEMBL2429981
IUPHARN/A
BindingDB50441003
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.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11974Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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