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

NameCHEMBL191894
Molecular formulaC32H39N3O2
IUPAC nameN-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide
Molecular weight497.683
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP6.4
SynonymsBDBM50166032
Naphthalene-2-carboxylic acid {4-[2-((S)-8-methoxy-1,2,4,4a,5,6-hexahydro-pyrazino[1,2-a]quinolin-3-yl)-ethyl]-cyclohexyl}-amide
Inchi KeyPTRAWPOMIAVCDX-XMJNPIQJSA-N
Inchi IDInChI=1S/C32H39N3O2/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36)/t23?,28?,29-/m0/s1
PubChem CID11191200
ChEMBLCHEMBL191894
IUPHARN/A
BindingDB50166032
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
268635D(1B) dopamine receptorP25115Drd5Rattus norvegicus (Rat)475
268634D(3) dopamine receptorP19020Drd3Rattus norvegicus (Rat)446
268636D(4) dopamine receptorP30729Drd4Rattus norvegicus (Rat)387

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