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

NameCHEMBL3914238
Molecular formulaC59H85N17O13
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Molecular weight1240.44
Hydrogen bond acceptor15
Hydrogen bond donor18
XlogP-0.8
SynonymsBDBM50196441
Inchi KeyUVODFELNZMORAD-QOGCGCCPSA-N
Inchi IDInChI=1S/C59H85N17O13/c1-32(2)26-44(53(84)69-42(19-13-25-65-58(63)64-5)51(82)70-43(50(62)81)29-37-31-66-40-17-10-9-16-39(37)40)73-59(89)76-75-56(87)46(27-35-14-7-6-8-15-35)72-57(88)49(33(3)77)74-55(86)47(30-48(61)80)71-52(83)41(18-11-12-24-60)68-54(85)45(67-34(4)78)28-36-20-22-38(79)23-21-36/h6-10,14-17,20-23,31-33,41-47,49,66,77,79H,11-13,18-19,24-30,60H2,1-5H3,(H2,61,80)(H2,62,81)(H,67,78)(H,68,85)(H,69,84)(H,70,82)(H,71,83)(H,72,88)(H,74,86)(H,75,87)(H3,63,64,65)(H2,73,76,89)/t33-,41-,42+,43+,44+,45-,46+,47+,49+/m1/s1
PubChem CID134143614
ChEMBLCHEMBL3914238
IUPHARN/A
BindingDB50196441
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
552246KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
552247KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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