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GLASS

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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	Kisspeptin-10
Molecular formula	C63H83N17O14
IUPAC name	(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight	1302.46
Hydrogen bond acceptor	16
Hydrogen bond donor	18
XlogP	-1.9
Synonyms	D00OTX KP-10 Metastin (45-54) amide, human, >=95% AKOS024457174 GTPL1283 SCHEMBL15930211 (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]butanediamido]-3-(1H-indol-3-yl)propanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}m Kisspeptin 10 (human) 374675-21-5 D01VSI KP10 MolPort-023-276-491 BDBM26349 H-Tyr-Asn-Trp-Asn-Ser-Phe-Gly-Leu-Arg-Phe-NH2 Tyr-Asn-Trp-Asn-Ser-Phe-Gly-Leu-Arg-Phe-NH2 CHEMBL376756 Metastin (45-54) amide, human Gene product (112-121) amide, human RITKWYDZSSQNJI-INXYWQKQSA-N BDBM50045513 KISS1 [ Show all ]
Inchi Key	RITKWYDZSSQNJI-INXYWQKQSA-N
Inchi ID	InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PubChem CID	25240297
ChEMBL	CHEMBL376756
IUPHAR	1283
BindingDB	26349, 50045513
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	0.049 nM	PMID22975302	BindingDB,ChEMBL
EC50	0.065 nM	PMID22995619	BindingDB,ChEMBL
EC50	0.24 nM	PMID19007202	ChEMBL
EC50	0.96 nM	PMID24918545, PMID27589480	BindingDB
EC50	0.96 nM	PMID24918545, PMID27589480	ChEMBL
EC50	17.3 nM	PMID17266198	BindingDB,ChEMBL
IC50	0.07 nM	PMID19007202	ChEMBL
IC50	0.082 nM	PMID22975302	BindingDB,ChEMBL
IC50	0.12 nM	PMID19007202, PMID24900254	BindingDB,ChEMBL
IC50	1.2 nM	PMID24900254	BindingDB
IC50	8510.0 nM	PMID24047141	BindingDB,ChEMBL
Ki	0.035 nM	PMID24918545	ChEMBL
Ki	0.035 nM	PMID24918545	BindingDB
Ki	0.039 nM	PMID24047141	ChEMBL
Ki	0.039 nM	PMID24047141	BindingDB
Ki	0.0398107 - 2.51189 nM	PMID11385580, PMID11457843	IUPHAR
Ki	1.3 nM	PMID17266198	BindingDB,ChEMBL
Ratio EC50	1.0 -	PMID22995619	ChEMBL
Ratio IC50	1.0 -	PMID19007202	ChEMBL

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