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 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

NameCHEMBL3422511
Molecular formulaC70H94N18O16
IUPAC name(2S)-N-[(2S)-6-acetamido-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
Molecular weight1443.63
Hydrogen bond acceptor17
Hydrogen bond donor20
XlogP-0.8
SynonymsBDBM50082070
Inchi KeyDGICTLYBQXKXJM-WIVDLTSQSA-N
Inchi IDInChI=1S/C70H94N18O16/c1-38(2)29-52(65(100)83-50(18-12-28-77-70(74)75)63(98)84-51(61(73)96)30-42-19-23-45(91)24-20-42)81-60(95)37-79-62(97)53(31-41-13-6-5-7-14-41)85-64(99)49(17-10-11-27-76-39(3)89)82-68(103)56(34-58(71)93)88-67(102)55(33-44-36-78-48-16-9-8-15-47(44)48)86-69(104)57(35-59(72)94)87-66(101)54(80-40(4)90)32-43-21-25-46(92)26-22-43/h5-9,13-16,19-26,36,38,49-57,78,91-92H,10-12,17-18,27-35,37H2,1-4H3,(H2,71,93)(H2,72,94)(H2,73,96)(H,76,89)(H,79,97)(H,80,90)(H,81,95)(H,82,103)(H,83,100)(H,84,98)(H,85,99)(H,86,104)(H,87,101)(H,88,102)(H4,74,75,77)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
PubChem CID118735680
ChEMBLCHEMBL3422511
IUPHARN/A
BindingDB50082070
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
444023KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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