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

NameCHEMBL3939368
Molecular formulaC68H108N18O17
IUPAC name2-[4-[2-[[8-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(1-amino-1-oxohexan-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]-8-oxooctyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1449.72
Hydrogen bond acceptor22
Hydrogen bond donor16
XlogP-6.0
SynonymsN/A
Inchi KeyKSNGZXYVZAZHMA-QGOMDGJASA-N
Inchi IDInChI=1S/C68H108N18O17/c1-7-8-17-49(62(70)97)79-66(101)51(31-42(2)3)80-67(102)53(33-46-35-71-41-75-46)78-56(89)36-74-68(103)61(43(4)5)82-63(98)44(6)76-65(100)52(32-45-34-73-48-18-14-13-16-47(45)48)81-64(99)50(20-21-54(69)87)77-55(88)19-12-10-9-11-15-22-72-57(90)37-83-23-25-84(38-58(91)92)27-29-86(40-60(95)96)30-28-85(26-24-83)39-59(93)94/h13-14,16,18,34-35,41-44,49-53,61,73H,7-12,15,17,19-33,36-40H2,1-6H3,(H2,69,87)(H2,70,97)(H,71,75)(H,72,90)(H,74,103)(H,76,100)(H,77,88)(H,78,89)(H,79,101)(H,80,102)(H,81,99)(H,82,98)(H,91,92)(H,93,94)(H,95,96)/t44-,49?,50-,51-,52-,53-,61-/m0/s1
PubChem CID134149621
ChEMBLCHEMBL3939368
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
550123Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
550122Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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