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

NameCHEMBL561028
Molecular formulaC24H27NO
IUPAC name1-[3-[(1R,10R,13S)-15-methyl-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-6-yl]phenyl]ethanone
Molecular weight345.486
Hydrogen bond acceptor2
Hydrogen bond donor0
XlogP4.5
SynonymsSCHEMBL14184309
1-[3-((4bR,6aS,9aR)-8-Methyl-5,6,6a,7,8,9,10,11-octahydro-4bH-benz[4,5]indeno[1,7a-c]pyrrol-2-yl)-phenyl]-ethanone
BDBM50294067
Inchi KeyAAYGPIMYNPLWPB-JRFVFWCSSA-N
Inchi IDInChI=1S/C24H27NO/c1-16(26)17-4-3-5-18(12-17)19-6-8-22-20(13-19)10-11-24-15-25(2)14-21(24)7-9-23(22)24/h3-6,8,12-13,21,23H,7,9-11,14-15H2,1-2H3/t21-,23-,24+/m1/s1
PubChem CID44221713
ChEMBLCHEMBL561028
IUPHARN/A
BindingDB50294067
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
616Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445
617Histamine H3 receptorQ9QYN8Hrh3Rattus norvegicus (Rat)445

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