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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	CHEMBL388586
Molecular formula	C41H51FN10O6
IUPAC name	N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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]-4-fluorobenzamide
Molecular weight	798.921
Hydrogen bond acceptor	8
Hydrogen bond donor	9
XlogP	2.4
Synonyms	BDBM26338 D0JE3Z Peptide analogue, 1 FTM-080 4-fluorobenzoyl-Phe-Gly-Leu-Arg-Trp-NH2 SCHEMBL4132720 (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-[(4-fluorophenyl)formamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide N-[(4-fluorophenyl)carbonyl]-L-phenylalanylglycyl-L-leucyl-L-arginyl-L-tryptophanamide [ Show all ]
Inchi Key	CSDUUNOZBMGMHZ-CUPIEXAXSA-N
Inchi ID	InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
PubChem CID	16735569
ChEMBL	CHEMBL388586
IUPHAR	N/A
BindingDB	26338
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Activity	95.6 %	PMID17579384	ChEMBL
EC50	0.45 nM	PMID19007202	ChEMBL
EC50	0.69 nM	PMID17579384	BindingDB,ChEMBL
IC50	0.71 nM	PMID19007202, PMID24900254	BindingDB,ChEMBL
IC50	7.1 nM	PMID24900254	BindingDB
Ratio EC50	0.63 -	PMID17579384	ChEMBL
Ratio IC50	7.3 -	PMID19007202	ChEMBL

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