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

NameCHEMBL3982939
Molecular formulaC60H93N19O16S2
IUPAC name(2S)-2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-N-[(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]pentanediamide
Molecular weight1400.64
Hydrogen bond acceptor20
Hydrogen bond donor18
XlogP-3.1
SynonymsN/A
Inchi KeyRKHYXBBBRBSHDU-IENTYHPUSA-N
Inchi IDInChI=1S/C60H93N19O16S2/c1-31(2)18-41(57(92)74-39(52(62)87)16-17-96-9)75-58(93)43(20-36-22-63-29-68-36)72-49(85)25-67-60(95)51(32(3)4)78-53(88)33(5)70-56(91)42(19-35-21-64-38-13-11-10-12-37(35)38)76-55(90)40(14-15-46(61)82)71-48(84)24-65-47(83)23-66-54(89)45(28-97-30-69-34(6)81)77-59(94)44(27-80)73-50(86)26-79(7)8/h10-13,21-22,29,31-33,39-45,51,64,80H,14-20,23-28,30H2,1-9H3,(H2,61,82)(H2,62,87)(H,63,68)(H,65,83)(H,66,89)(H,67,95)(H,69,81)(H,70,91)(H,71,84)(H,72,85)(H,73,86)(H,74,92)(H,75,93)(H,76,90)(H,77,94)(H,78,88)/t33-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1
PubChem CID134157363
ChEMBLCHEMBL3982939
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
551596Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
551597Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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