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GPCR

Name	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

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	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 Prestwick2_000727 UNII-6WFB60157B 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman alpha-Ergocryptine BSPBio_000654 MLS002153977 SCHEMBL78951 Biomol-NT_000068 CHEBI:10276 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- (9CI) Prestwick0_000727 ST057581 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione AC1L34SL BRD-K74212935-001-03-1 D06PXY HMS2097A16 Prestwick3_000727 YDOTUXAWKBPQJW-NSLWYYNWSA-N 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione alpha-Ergokryptine C-44227 Ergocryptine-alpha NSC 169479 SMR001233314 (5'\|A)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione 511-09-1 BPBio1_000720 GTPL271 Prestwick1_000727 UNII-2J09Y26C6I component YDOTUXAWKBPQJW-NSLWYYNWSA-N 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione AKOS024282675 BRN 0078810 EINECS 208-121-2 HMS2232C08 Prestwick_1063 ZINC59796557 BDBM50390993 C07545 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)- NSC 407319 SPBio_002593 [ 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	7.946 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	2.98 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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