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

NameCHEMBL2151642
Molecular formulaC64H85N17O14
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]-1-oxo-3-phenylpropan-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 weight1316.49
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.4
SynonymsBDBM50392401
Inchi KeyYZXVMOOMKNHPNU-OPOFVLAOSA-N
Inchi IDInChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-12-24-71-64(69)70-3)58(90)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-57(89)47(28-37-15-8-5-9-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-11-10-17-41(39)43)79-61(93)49(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,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
PubChem CID71461936
ChEMBLCHEMBL2151642
IUPHARN/A
BindingDB50392401
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
423400KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
423401KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417