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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	CHEMBL440431
Molecular formula	C44H57N11O7
IUPAC name	4-(acetamidomethyl)-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]benzamide
Molecular weight	852.01
Hydrogen bond acceptor	8
Hydrogen bond donor	10
XlogP	1.4
Synonyms	SCHEMBL5129840 (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(acetamidomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide BDBM50216080
Inchi Key	AUDHYEXWYCFYNQ-BQYLNSIHSA-N
Inchi ID	InChI=1S/C44H57N11O7/c1-26(2)20-36(43(62)53-34(14-9-19-48-44(46)47)42(61)54-35(39(45)58)22-31-24-50-33-13-8-7-12-32(31)33)52-38(57)25-51-41(60)37(21-28-10-5-4-6-11-28)55-40(59)30-17-15-29(16-18-30)23-49-27(3)56/h4-8,10-13,15-18,24,26,34-37,50H,9,14,19-23,25H2,1-3H3,(H2,45,58)(H,49,56)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H4,46,47,48)/t34-,35-,36-,37-/m0/s1
PubChem CID	16735542
ChEMBL	CHEMBL440431
IUPHAR	N/A
BindingDB	50216080
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	101.3 %	PMID17579384	ChEMBL
EC50	0.99 nM	PMID17579384	BindingDB,ChEMBL
Ratio EC50	1.6 -	PMID17579384	ChEMBL

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