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

NameCHEMBL3314212
Molecular formulaC66H82N18O11
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-N-[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Molecular weight1303.5
Hydrogen bond acceptor14
Hydrogen bond donor18
XlogP2.4
SynonymsBDBM50045521
Inchi KeyKNKDMDLDZODFSE-JGUWNJGFSA-N
Inchi IDInChI=1S/C66H82N18O11/c1-37(2)28-51(60(90)76-49(18-11-25-73-65(70)71-3)59(89)77-50(57(69)87)32-41-35-74-47-16-9-7-14-44(41)47)82-66(95)84-83-64(94)53(30-38-12-5-4-6-13-38)79-62(92)54(33-42-36-75-48-17-10-8-15-45(42)48)80-63(93)55(34-56(68)86)81-61(91)52(31-40-23-26-72-27-24-40)78-58(88)46(67)29-39-19-21-43(85)22-20-39/h4-10,12-17,19-24,26-27,35-37,46,49-55,74-75,85H,11,18,25,28-34,67H2,1-3H3,(H2,68,86)(H2,69,87)(H,76,90)(H,77,89)(H,78,88)(H,79,92)(H,80,93)(H,81,91)(H,83,94)(H3,70,71,73)(H2,82,84,95)/t46-,49+,50+,51+,52-,53+,54+,55+/m1/s1
PubChem CID118707481
ChEMBLCHEMBL3314212
IUPHARN/A
BindingDB50045521
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
448490KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
448491KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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