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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Cholecystokinin receptor type A
Species	Mus musculus (Mouse)
Gene	Cckar
Synonym	CCK-A receptor CCK-AR CCK1 receptor CCK1-R cholecystokinin receptor type A Cholecystokinin-1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	436
Amino acid sequence	MDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSAVQILLYSFIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLIPGVVMVVAYGLISLELYQGIKFDASQKKSAKEKRLSSGGGGGGGSSSSRYEDSDGCYLQKSRPPRKLELQQLSTSSSGGRINRIRSSGSAANLIAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAEKHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPTGVRGEVGEEEDGRTIRASLSRYSYSHMSTSAPPH
UniProt	O08786
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2798
IUPHAR	N/A
DrugBank	N/A

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	alpha-Ergocryptine BSPBio_000654 MLS002153977 SCHEMBL78951 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman Biomol-NT_000068 CHEBI:10276 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- (9CI) Prestwick0_000727 ST057581 BRD-K74212935-001-03-1 D06PXY HMS2097A16 Prestwick3_000727 YDOTUXAWKBPQJW-NSLWYYNWSA-N 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione AC1L34SL alpha-Ergokryptine C-44227 Ergocryptine-alpha NSC 169479 SMR001233314 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione BPBio1_000720 GTPL271 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 AKOS024282675 BRN 0078810 EINECS 208-121-2 HMS2232C08 Prestwick_1063 ZINC59796557 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione BDBM50390993 C07545 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.)- NSC 407319 SPBio_002593 BPBio1_001360 CHEMBL1403281 HMS1570A16 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 [ 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	<80000.0 nM	, Bioorg. Med. Chem. Lett., (1992) 2:1:9	BindingDB,ChEMBL

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