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

NameCHEMBL3976038
Molecular formulaC59H84N16O13
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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 weight1225.42
Hydrogen bond acceptor14
Hydrogen bond donor17
XlogP0.8
SynonymsBDBM50196428
Inchi KeyGBRCDXJPSBSGKR-HITHBFEESA-N
Inchi IDInChI=1S/C59H84N16O13/c1-31(2)24-43(69-54(84)45(66-34(6)77)27-36-19-21-38(78)22-20-36)52(82)70-47(29-48(60)79)55(85)73-49(33(5)76)57(87)71-46(26-35-14-9-8-10-15-35)56(86)74-75-59(88)72-44(25-32(3)4)53(83)67-41(18-13-23-64-58(62)63-7)51(81)68-42(50(61)80)28-37-30-65-40-17-12-11-16-39(37)40/h8-12,14-17,19-22,30-33,41-47,49,65,76,78H,13,18,23-29H2,1-7H3,(H2,60,79)(H2,61,80)(H,66,77)(H,67,83)(H,68,81)(H,69,84)(H,70,82)(H,71,87)(H,73,85)(H,74,86)(H3,62,63,64)(H2,72,75,88)/t33-,41+,42+,43-,44+,45-,46+,47+,49+/m1/s1
PubChem CID134151953
ChEMBLCHEMBL3976038
IUPHARN/A
BindingDB50196428
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
548989KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
548990KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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