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

NameCHEMBL2151643
Molecular formulaC64H85N17O13S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1332.55
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-0.8
SynonymsBDBM50392402
Inchi KeyPXFFUPQUPMYUML-OPOFVLAOSA-N
Inchi IDInChI=1S/C64H85N17O13S/c1-35(2)25-46(58(90)75-44(19-12-24-71-64(69)70-3)57(89)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-63(95)50(28-37-15-8-5-9-16-37)80-62(94)51(34-82)81-61(93)49(31-53(67)85)79-59(91)47(29-39-32-72-43-18-11-10-17-41(39)43)78-60(92)48(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,72,82-83H,12,19,24-31,33-34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,95)(H,74,86)(H,75,90)(H,76,89)(H,77,88)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
PubChem CID71454755
ChEMBLCHEMBL2151643
IUPHARN/A
BindingDB50392402
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
271173KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
271174KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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