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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 2B
Species	Homo sapiens (Human)
Gene	HTR2B
Synonym	stomach fundus serotonin receptor serotonin receptor 2B 5-HT2F 5-HT-2B 5-HT2B 5-HT2B receptor 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled [ Show all ]
Disease	Psychoses Migraine Irritable bowel syndrome Depression; Cerebral infarction Coronary heart disease Congestive heart failure Pulmonary arterial hypertension [ Show all ]
Length	481
Amino acid sequence	MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV
UniProt	P41595
Protein Data Bank	5tud, 5tvn, 6drx, 4ib4, 4nc3, 6dry, 6drz, 6ds0
GPCR-HGmod model	P41595
3D structure model	This structure is from PDB ID 5tud.
BioLiP	BL0425280, BL0425283, BL0425282, BL0239858, BL0239859, BL0265182, BL0265183, BL0368464, BL0425281, BL0385686,BL0385687, BL0425284, BL0425285, BL0425286, BL0368465, BL0425287
Therapeutic Target Database	T31204
ChEMBL	CHEMBL1833
IUPHAR	7
DrugBank	BE0000393

Ligand

Name	MLS000756415
Molecular formula	C20H25N3O2
IUPAC name	N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	339.439
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.3
Synonyms	Ergoline-8-carboxamide, 9,10-didehydro-N-[1-(hydroxymethyl)propyl]-6-methyl-, [8.beta.(S)]- UNBRKDKAWYKMIV-UHFFFAOYSA-N AC1L1HI4 CAS_8226 HMS3369A11 NSC-186067 CHEMBL1597692 Methergin (Salt/Mix) SCHEMBL16092804 9,10-Didehydro-N-(.alpha.-(hydroxymethyl)propyl)-6-methyl-ergoline-8-.beta.-carboxamide BDBM86237 Ergoline-8.beta.-carboxamide, 9,10-didehydro-N-[(S)-1-(hydroxymethyl)propyl]-6-methyl- N-[.alpha.-(Hydroxymethyl)propyl]-D-lysergamide CHEBI:91798 L000928 NSC186067 4,6,6a,7,8,9-Hexahydro-9-[1-(hydroxymethyl)propylcarbamoyl]-7-methylindolo[4,3-fg]quinoline Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8.beta.)- Methergine (Salt/Mix) SMR000528720 9,10-Didehydro-N-[(S)-1-(hydroxymethyl)propyl]-6-methylergoline-8.beta.-carboxamide BRD-A63667919-103-01-9 HMS2231B08 N-[1-(Hydroxymethyl)propyl]-6-methyl-9,10-didehydroergoline-8-carboxamide, [8.beta.(S)]- # MCULE-8879242487 NSC_8226 [ Show all ]
Inchi Key	UNBRKDKAWYKMIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
PubChem CID	4140
ChEMBL	CHEMBL1597692
IUPHAR	N/A
BindingDB	86237
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	0.457088 nM	PMID15322733	PDSP
Ki	0.46 nM	PMID15322733	BindingDB
Ki	0.49 nM	PMID11104741	PDSP
Ki	0.8 nM	PMID12761331, http://molpharm.aspetjournals.org/cgi/content/full/63/6/1223	PDSP,BindingDB
Ki	2.23872 nM	PMID23519215	PDSP

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