Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameMLS001095782
Molecular formulaC22H25ClN6O3
IUPAC nameN-[(2-chlorophenyl)methyl]-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
Molecular weight456.931
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP1.8
SynonymsCHEMBL1539515
MolPort-007-853-221
HMS2958G20
ZINC9744900
AKOS002031191
[ Show all ]
Inchi KeyAUNUOERGMPQPBP-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H25ClN6O3/c23-17-4-2-1-3-16(17)15-24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,30)
PubChem CID20957177
ChEMBLCHEMBL1539515
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14815Relaxin receptor 1Q9HBX9RXFP1Homo sapiens (Human)757
14814Relaxin receptor 2Q8WXD0RXFP2Homo sapiens (Human)754
14816Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424

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