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

NameIB-MECA
Molecular formulaC18H19IN6O4
IUPAC name(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
Molecular weight510.292
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP0.9
SynonymsNCGC00024978-02
RPR-113090
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide
ZINC3811810
1-Deoxy-1-[6-[((3-Iodophenyl)methyl)amino]-9H-purin-9-yl]-N-methyl-|A-D-ribofuranuronamide
[ Show all ]
Inchi KeyHUJXGQILHAUCCV-MOROJQBDSA-N
Inchi IDInChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
PubChem CID123683
ChEMBLCHEMBL119709
IUPHAR422
BindingDB50118812
DrugBankDB05511

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 26
Page:  / 2 

GLASS IDNameUniProtGeneSpeciesLength
5390815-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
5390775-hydroxytryptamine receptor 1BP28222HTR1BHomo sapiens (Human)390
5390755-hydroxytryptamine receptor 1DP28221HTR1DHomo sapiens (Human)377
5390735-hydroxytryptamine receptor 1EP28566HTR1EHomo sapiens (Human)365
5390745-hydroxytryptamine receptor 2AP28223HTR2AHomo sapiens (Human)471
4465755-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
4465745-hydroxytryptamine receptor 2CP28335HTR2CHomo sapiens (Human)458
5390785-hydroxytryptamine receptor 4Q13639HTR4Homo sapiens (Human)388
5390805-hydroxytryptamine receptor 5AP47898HTR5AHomo sapiens (Human)357
5390795-hydroxytryptamine receptor 6P50406HTR6Homo sapiens (Human)440
5390765-hydroxytryptamine receptor 7P34969HTR7Homo sapiens (Human)479
124371Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
124374Adenosine receptor A1P28190ADORA1Bos taurus (Bovine)326
124376Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
124378Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
124369Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
124372Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
124377Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
124370Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
124373Adenosine receptor A2bQ60614Adora2bMus musculus (Mouse)332

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417