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

NameCHEMBL1684585
Molecular formulaC23H26N4O2S
IUPAC name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
Molecular weight422.547
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP2.7
SynonymsSCHEMBL11982260
2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydroxy(phenyl)methyl)pyrrolidin-2-yl)methyl)phenyl)acetamide
BDBM50338821
Inchi KeyBDYLGPUIUMBDQP-CZTZKLFOSA-N
Inchi IDInChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
PubChem CID44472590
ChEMBLCHEMBL1684585
IUPHARN/A
BindingDB50338821
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
21352Beta-1 adrenergic receptorP08588ADRB1Homo sapiens (Human)477
21350Beta-2 adrenergic receptorP07550ADRB2Homo sapiens (Human)413
21351Beta-3 adrenergic receptorP13945ADRB3Homo sapiens (Human)408

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