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

NameCHEMBL3896431
Molecular formulaC24H21ClN6O2
IUPAC name[(3R)-3-[(4-chloro-3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
Molecular weight460.922
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.6
SynonymsBDBM184156
SCHEMBL14940229
US9150566, 194
Inchi KeyAKVDRUIVHSDXNM-GOSISDBHSA-N
Inchi IDInChI=1S/C24H21ClN6O2/c25-21-7-6-17(15-20(21)23-26-8-3-9-27-23)14-18-16-33-13-12-30(18)24(32)19-4-1-2-5-22(19)31-28-10-11-29-31/h1-11,15,18H,12-14,16H2/t18-/m1/s1
PubChem CID89560356
ChEMBLCHEMBL3896431
IUPHARN/A
BindingDB184156
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
459288Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
459287Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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