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

NameCHEMBL429723
Molecular formulaC63H84FN19O12
IUPAC name(3S,6S,9S,12S,15S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-(2-amino-2-oxoethyl)-6,12-bis[3-(diaminomethylideneamino)propyl]-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-3-carboxamide
Molecular weight1318.48
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.1
SynonymsN/A
Inchi KeyBVFOCPOBYCIGFT-INXYWQKQSA-N
Inchi IDInChI=1S/C63H84FN19O12/c1-33(2)23-45-57(91)76-44(14-8-22-72-63(69)70)56(90)82-49(54(88)75-31-51(66)85)30-74-52(86)28-48(60(94)77-43(55(89)79-45)13-7-21-71-62(67)68)81-61(95)50(32-84)83-59(93)47(27-38-29-73-42-12-6-5-11-40(38)42)80-58(92)46(26-34-16-19-39(64)20-17-34)78-53(87)41(65)25-35-15-18-36-9-3-4-10-37(36)24-35/h3-6,9-12,15-20,24,29,33,41,43-50,73,84H,7-8,13-14,21-23,25-28,30-32,65H2,1-2H3,(H2,66,85)(H,74,86)(H,75,88)(H,76,91)(H,77,94)(H,78,87)(H,79,89)(H,80,92)(H,81,95)(H,82,90)(H,83,93)(H4,67,68,71)(H4,69,70,72)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PubChem CID44374323
ChEMBLCHEMBL429723
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33685Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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