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GLASS

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

Name	KiSS-1 receptor
Species	Homo sapiens (Human)
Gene	KISS1R
Synonym	Metastin receptor Kisspeptins receptor kisspeptin receptor KiSS1-derived peptide receptor KiSS-1R kiSS-1 receptor Hypogonadotropin-1 hOT7T175 GPR54 G-protein coupled receptor OT7T175 G-protein coupled receptor 54 [ Show all ]
Disease	Prostate cancer
Length	398
Amino acid sequence	MHTVATSGPNASWGAPANASGCPGCGANASDGPVPSPRAVDAWLVPLFFAALMLLGLVGNSLVIYVICRHKPMRTVTNFYIANLAATDVTFLLCCVPFTALLYPLPGWVLGDFMCKFVNYIQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALAVSLSIWVGSAAVSAPVLALHRLSPGPRAYCSEAFPSRALERAFALYNLLALYLLPLLATCACYAAMLRHLGRVAVRPAPADSALQGQVLAERAGAVRAKVSRLVAAVVLLFAACWGPIQLFLVLQALGPAGSWHPRSYAAYALKTWAHCMSYSNSALNPLLYAFLGSHFRQAFRRVCPCAPRRPRRPRRPGPSDPAAPHAELLRLGSHPAPARAQKPGSSGLAARGLCVLGEDNAPL
UniProt	Q969F8
Protein Data Bank	N/A
GPCR-HGmod model	Q969F8
3D structure model	This predicted structure model is from GPCR-EXP Q969F8.
BioLiP	N/A
Therapeutic Target Database	T39123
ChEMBL	CHEMBL5413
IUPHAR	266
DrugBank	N/A

Ligand

Name	CHEMBL3977314
Molecular formula	C58H79FN16O15
IUPAC name	(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight	1259.36
Hydrogen bond acceptor	17
Hydrogen bond donor	18
XlogP	-1.0
Synonyms	SCHEMBL12625604 BDBM50196423
Inchi Key	BNSPMRCFHAFQER-WBDBVSIISA-N
Inchi ID	InChI=1S/C58H79FN16O15/c1-29(2)22-42(52(85)67-39(14-9-21-64-57(62)63-5)50(83)69-41(49(61)82)26-34-28-65-38-13-7-6-12-37(34)38)72-58(90)75-74-55(88)44(25-33-10-8-11-35(59)23-33)71-56(89)48(30(3)76)73-54(87)45(27-46(60)79)70-51(84)40(19-20-47(80)81)68-53(86)43(66-31(4)77)24-32-15-17-36(78)18-16-32/h6-8,10-13,15-18,23,28-30,39-45,48,65,76,78H,9,14,19-22,24-27H2,1-5H3,(H2,60,79)(H2,61,82)(H,66,77)(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,89)(H,73,87)(H,74,88)(H,80,81)(H3,62,63,64)(H2,72,75,90)/t30-,39+,40+,41+,42+,43-,44+,45+,48+/m1/s1
PubChem CID	25075973
ChEMBL	CHEMBL3977314
IUPHAR	N/A
BindingDB	50196423
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.47 nM	PMID27589480	BindingDB
EC50	0.47 nM	PMID27589480	ChEMBL

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