Zhang Lab

National University of Singapore

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

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	5-hydroxytryptamine receptor 2A
Species	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

Ligand

Name	Glemanserin
Molecular formula	C20H25NO
IUPAC name	phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
Molecular weight	295.426
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.8
Synonyms	(1-phenethylpiperidin-4-yl)-phenylmethanol AXNGJCOYCMDPQG-UHFFFAOYSA-N D05MFO J-002002 MolPort-003-983-619 SR-01000597432-1 132553-86-7 AKOS024458672 CHEBI:91790 MDL 11,939 phenyl-[1-(2-phenylethyl)-4-piperidyl]methanol (1-Phenethyl-piperidin-4-yl)-phenyl-methanol 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)-, (+-)- alpha-phenyl-[1-(2-phenylethyl)]-4-piperidinemethanol CTK8D3348 GTPL186 Mdl-11,939 SCHEMBL120012 AC1L2GSP BDBM50004327 DTXSID4042624 L002081 PDSP1_001574 ( inverted exclamation markA)-1-phenethyl-a-phenyl-4-piperidinemethanol alpha-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol Glemanserin (USAN/INN) MDL 11,939phenyl[1-(2-phenylethyl)piperidin-4-yl]methanol phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol (1-phenethylpiperidin-4-yl)(phenyl)methanol 4-Piperidinemethanol,a-phenyl-1-(2-phenylethyl)- AN-24938 D04320 HMS3266L14 MDL-11939 SR-01000597432 107703-78-6 AC1Q771C BRD-A62057054-001-01-5 FT-0703731 LS-172057 PDSP2_001558 (+-)-1-Phenethyl-alpha-phenyl-4-piperidinemethanol 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)- alpha-phenyl-[1-(2-phenylethyl )]-4-piperidinemethanol CHEMBL18972 Glemanserin [USAN:INN] Mdl 11939 RT-013670 [ Show all ]
Inchi Key	AXNGJCOYCMDPQG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
PubChem CID	71781
ChEMBL	CHEMBL18972
IUPHAR	186
BindingDB	50004327
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	2.455 nM	PMID23301527	ChEMBL
Ki	2.5 nM	PMID23301527, PMID11170639	BindingDB,ChEMBL
Ki	6.06 nM	PMID8632342	PDSP,BindingDB
Ki	25.1189 nM	PMID15322733	IUPHAR
Ki	26.3 nM	PMID15322733	BindingDB
Ki	26.3027 nM	PMID15322733	PDSP

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