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

NameCHEMBL443435
Molecular formulaC29H41N3O10S
IUPAC name(E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]formamide
Molecular weight623.718
Hydrogen bond acceptor12
Hydrogen bond donor7
XlogPNone
Synonyms3-(4-{[6-({(2R)-2-[3-(Formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}amino)hexyl]oxy}butyl)benzenesulfonamide compound with (2E)-but-2-enedioic acid
AIQSQNBXZYYDNO-RHWBLDFMSA-N
Inchi KeyAIQSQNBXZYYDNO-RHWBLDFMSA-N
Inchi IDInChI=1S/C25H37N3O6S.C4H4O4/c26-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-27-18-25(31)21-11-12-24(30)23(17-21)28-19-29;5-3(6)1-2-4(7)8/h7,9-12,16-17,19,25,27,30-31H,1-6,8,13-15,18H2,(H,28,29)(H2,26,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t25-;/m0./s1
PubChem CID44572221
ChEMBLCHEMBL443435
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6464Beta-1 adrenergic receptorP08588ADRB1Homo sapiens (Human)477
6463Beta-2 adrenergic receptorP07550ADRB2Homo sapiens (Human)413
6465Beta-3 adrenergic receptorP13945ADRB3Homo sapiens (Human)408

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