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

NameCHEMBL3612940
Molecular formulaC22H22ClN5O3S
IUPAC name(1S,2R,3S,4R,5S)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight471.96
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.3
SynonymsBDBM50116878
Inchi KeyDTTFXWQRYRYGNI-RQEHDQILSA-N
Inchi IDInChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
PubChem CID122188579
ChEMBLCHEMBL3612940
IUPHARN/A
BindingDB50116878
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4714065-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
471402Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
471400Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
471401Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
471403Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
471404Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
471405Adenosine receptor A3Q28309ADORA3Canis lupus familiaris (Dog)314

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