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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	CHEMBL3422410
Molecular formula	C67H85N21O14
IUPAC name	(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-[1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]triazol-4-yl]-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Molecular weight	1408.55
Hydrogen bond acceptor	19
Hydrogen bond donor	18
XlogP	-1.5
Synonyms	SCHEMBL15930221 BDBM50082077
Inchi Key	DMJZJHRTXXOAMU-JXPKPWKJSA-N
Inchi ID	InChI=1S/C67H85N21O14/c1-36(2)24-56(66(102)76-47(14-9-23-73-67(71)72)60(96)78-49(59(70)95)26-39-15-19-43(91)20-16-39)88-33-42(83-86-88)32-87-34-54(84-85-87)48(25-38-10-5-4-6-11-38)77-65(101)55(35-89)82-64(100)53(30-58(69)94)81-62(98)51(28-41-31-74-46-13-8-7-12-45(41)46)79-63(99)52(29-57(68)93)80-61(97)50(75-37(3)90)27-40-17-21-44(92)22-18-40/h4-8,10-13,15-22,31,33-34,36,47-53,55-56,74,89,91-92H,9,14,23-30,32,35H2,1-3H3,(H2,68,93)(H2,69,94)(H2,70,95)(H,75,90)(H,76,102)(H,77,101)(H,78,96)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H4,71,72,73)/t47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
PubChem CID	90324512
ChEMBL	CHEMBL3422410
IUPHAR	N/A
BindingDB	50082077
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	120.0 nM	PMID25811530	BindingDB,ChEMBL

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