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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	NSC95090
Molecular formula	C33H35N5O5
IUPAC name	N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	581.673
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.0
Synonyms	BDBM86529 N-[(2-Methyl-3,6-dioxo-5-benzyl-10b-hydroxyoctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine)-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydro-4,7-diazaacephenanthrylene-9-carboxamide 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman # Ergotaman-3',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)- WLN: T C6656 1A P GN LM CUTT & & J G1 EVM-DT B565 CO EVN HVNTJ BQ D1 G1R AC1Q6NWK L000768 12'-Hydroxy-2'-methyl-5'.alpha.-(phenylmethyl)ergotaman-3',6',18-trione CAS_113-15-5 NCI60_042117 NSC_3251 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)- XCGSFFUVFURLIX-UHFFFAOYSA-N (5'.alpha.)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione AN-22728 MCULE-8198411013 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman CHEMBL1982133 NSC-95090 SCHEMBL18134607 AC1L1FIK Ergoton-A [as succinate] [ Show all ]
Inchi Key	XCGSFFUVFURLIX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)
PubChem CID	3251
ChEMBL	N/A
IUPHAR	N/A
BindingDB	86529
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1.90546 nM	PMID15322733	PDSP
Ki	1.91 nM	PMID15322733	BindingDB
Ki	9.77 nM	PMID9225287	PDSP

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