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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 2C
Species	Homo sapiens (Human)
Gene	HTR2C
Synonym	Serotonin receptor 2C serotonin 1c receptor 5-HT1C 5-HT2C 5-HT-2C 5-HT2C receptor 5-HTR2C 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled 5-hydroxytryptamine receptor 1C HTR1C 5-HT-1C [ Show all ]
Disease	Pain Sleep initiation and maintenance disorders; Primary insomnia; Schizophrenia Unspecified Depression Drug abuse Generalized anxiety disorder; Major depressive disorder Major depressive disorder Metabolic disorders Psychotic disorders Mood disorder Neurological disease Obesity Obesity; Diabetes Migraine headaches Anxiety disorder Alcohol use disorders Aggressive non-hodgkin's lymphoma [ Show all ]
Length	458
Amino acid sequence	MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
UniProt	P28335
Protein Data Bank	6bqg, 6bqh
GPCR-HGmod model	P28335
3D structure model	This structure is from PDB ID 6bqg.
BioLiP	BL0404805, BL0404806
Therapeutic Target Database	T83813
ChEMBL	CHEMBL225
IUPHAR	8
DrugBank	BE0004957, BE0004881, BE0000533

Ligand

Name	Volinanserin
Molecular formula	C22H28FNO3
IUPAC name	(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Molecular weight	373.468
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.9
Synonyms	Mdl 100907 NCGC00247964-01 (R)-(+)-a-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-pipidinemethanol 139290-65-6 alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine methanol D0HZ2E GTPL185 MDL-100907 Q-3721 ZINC598040 (R)-(2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol BDBM50095027 DSSTox_GSID_47363 KS-000007QR M100907, >=98% (HPLC) MDL100907 Tox21_300244 (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol(MDL 100907) (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol AK-59012 CHEMBL74355 EW71EE171J MDL-100,907 NCGC00254173-01 Volinanserin [INN] (R)-(+)-ALPHA-(2,3-DIMETHOXYPHENYL)-1-[2-(4-FLUORO-PHENYL)ETHYL]-4-PIPERIDINE METHANOL API0000883 D0S6PV HXTGXYRHXAGCFP-OAQYLSRUSA-N M-100907 MDL-100907(Volinanserin) SCHEMBL675164 (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (R)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol AC1NSKC8 CAS-139290-65-6 DSSTox_RID_82298 Mdl 100,907 MolPort-003-850-862 UNII-EW71EE171J (R)-(+)-?-(2,3-Dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperinemethanol (R)-alpha-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidinemethanol AKOS022180892 CS-0003646 FT-0675845 MDL-100.907 PB23201 Volinanserin; MDL 100907, (R)-(+)- (R)-(1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethoxyphenyl)methanol 4-Piperidinemethanol, alpha-(2,3-dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-, (+)- AS-35103 DSSTox_CID_27363 HY-14940 M100907 MDL100.907 Serotonin 5-HT2 Receptor Antagonists (2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol (M 100907) (R)-(2,3-Dimethoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol AJ-23647 DTXSID6047363 [ Show all ]
Inchi Key	HXTGXYRHXAGCFP-OAQYLSRUSA-N
Inchi ID	InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
PubChem CID	5311271
ChEMBL	CHEMBL74355
IUPHAR	185
BindingDB	50095027
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	13.0 nM	PMID20493697, PMID11784153, PMID15993598	BindingDB,ChEMBL
Ki	19.9526 - 31.6228 nM	PMID15322733, PMID10188965	IUPHAR
Ki	107.0 nM	PMID19329329	BindingDB,ChEMBL
Ki	316.23 nM	PMID20942472	ChEMBL

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