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

NameCHEMBL1916550
Molecular formulaC64H90N12O8
IUPAC name3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
Molecular weight1155.5
Hydrogen bond acceptor16
Hydrogen bond donor2
XlogP9.3
SynonymsBDBM50357939
Inchi KeyHOZYTVYXSUBCBF-UHFFFAOYSA-N
Inchi IDInChI=1S/C64H90N12O8/c1-79-57-25-11-9-23-55(57)73-41-37-71(38-42-73)33-17-13-31-65-63(77)51-27-29-59(61(47-51)81-3)83-45-19-21-53-49-75(69-67-53)35-15-7-5-6-8-16-36-76-50-54(68-70-76)22-20-46-84-60-30-28-52(48-62(60)82-4)64(78)66-32-14-18-34-72-39-43-74(44-40-72)56-24-10-12-26-58(56)80-2/h9-12,23-30,47-50H,5-8,13-22,31-46H2,1-4H3,(H,65,77)(H,66,78)
PubChem CID56833379
ChEMBLCHEMBL1916550
IUPHARN/A
BindingDB50357939
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
120525D(1A) dopamine receptorP50130DRD1Sus scrofa (Pig)446
120524D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
120526D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400
525022D(4) dopamine receptorP21917DRD4Homo sapiens (Human)467

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