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

NameCHEMBL3963362
Molecular formulaC73H102N18O17S
IUPAC name2-[4-[2-[[4-[3-[[(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]carbamoyl]phenyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1535.79
Hydrogen bond acceptor23
Hydrogen bond donor16
XlogP-5.7
SynonymsN/A
Inchi KeyNCZDGBCUJZGZLY-MHQPYDJGSA-N
Inchi IDInChI=1S/C73H102N18O17S/c1-43(2)30-56(71(106)83-54(66(75)101)20-29-109-6)85-72(107)58(33-51-36-76-42-80-51)82-60(93)37-79-73(108)65(44(3)4)87-67(102)45(5)81-70(105)57(32-50-35-77-53-13-8-7-12-52(50)53)86-69(104)55(18-19-59(74)92)84-68(103)49-11-9-10-48(31-49)47-16-14-46(15-17-47)34-78-61(94)38-88-21-23-89(39-62(95)96)25-27-91(41-64(99)100)28-26-90(24-22-88)40-63(97)98/h7-17,31,35-36,42-45,54-58,65,77H,18-30,32-34,37-41H2,1-6H3,(H2,74,92)(H2,75,101)(H,76,80)(H,78,94)(H,79,108)(H,81,105)(H,82,93)(H,83,106)(H,84,103)(H,85,107)(H,86,104)(H,87,102)(H,95,96)(H,97,98)(H,99,100)/t45-,54-,55-,56-,57-,58-,65-/m0/s1
PubChem CID134151148
ChEMBLCHEMBL3963362
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
550625Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
550626Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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