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

NameCHEMBL3087931
Molecular formulaC60H82N18O14
IUPAC name(2R)-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]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1279.43
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-2.6
SynonymsBDBM50442960
Inchi KeyZFZUZPTXXFNAJK-BKYJBQPSSA-N
Inchi IDInChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
PubChem CID72712018
ChEMBLCHEMBL3087931
IUPHARN/A
BindingDB50442960
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
427582KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
427583KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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