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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	Ergocryptine
Molecular formula	C32H41N5O5
IUPAC name	(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-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	575.71
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.7
Synonyms	SCHEMBL78951 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman alpha-Ergocryptine BSPBio_000654 MLS002153977 ST057581 Biomol-NT_000068 CHEBI:10276 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- (9CI) Prestwick0_000727 Prestwick3_000727 YDOTUXAWKBPQJW-NSLWYYNWSA-N 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione AC1L34SL BRD-K74212935-001-03-1 D06PXY HMS2097A16 SMR001233314 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione alpha-Ergokryptine C-44227 Ergocryptine-alpha NSC 169479 Prestwick1_000727 UNII-2J09Y26C6I component YDOTUXAWKBPQJW-NSLWYYNWSA-N (5'\|A)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione 511-09-1 BPBio1_000720 GTPL271 Prestwick_1063 ZINC59796557 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione AKOS024282675 BRN 0078810 EINECS 208-121-2 HMS2232C08 SPBio_002593 BDBM50390993 C07545 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)- NSC 407319 Prestwick2_000727 UNII-6WFB60157B 12 inverted exclamation marka-Hydroxy-2 inverted exclamation marka-(1-methylethyl)-5 inverted exclamation marka-\|A-(2-methylpropyl)ergotaman-3 inverted exclamation marka,6 inverted exclamation marka,18-trione 6WFB60157B BPBio1_001360 CHEMBL1403281 HMS1570A16 [ Show all ]
Inchi Key	YDOTUXAWKBPQJW-NSLWYYNWSA-N
Inchi ID	InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
PubChem CID	134551
ChEMBL	CHEMBL1403281
IUPHAR	271
BindingDB	50390993
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	13.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	8.217 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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