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Target
KiSS-1 receptor
Ligand
BDBM50203780
Substrate
n/a
Meas. Tech.
ChEMBL_425686 (CHEMBL912002)
Ki
29.5±n/a nM
Citation
 Orsini, MJ; Klein, MA; Beavers, MP; Connolly, PJ; Middleton, SA; Mayo, KH Metastin (KiSS-1) mimetics identified from peptide structure-activity relationship-derived pharmacophores and directed small molecule database screening. J Med Chem 50:462-71 (2007) [PubMed]  Article 
Target
Name:
KiSS-1 receptor
Synonyms:
AXOR12 | G-protein Coupled Receptor 54 | G-protein coupled receptor 54 (GPR54) | GPR54 | Hypogonadotropin-1 | KISS1R | KISSR_HUMAN | KiSS-1R | Kisspeptins receptor | Metastin receptor | hOT7T175
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
42613.79
Organism:
Homo sapiens (Human)
Description:
Binding assay was performed using membranes from the CHO cell transfectants.
Residue:
398
Sequence:
MHTVATSGPNASWGAPANASGCPGCGANASDGPVPSPRAVDAWLVPLFFAALMLLGLVGNSLVIYVICRHKPMRTVTNFYIANLAATDVTFLLCCVPFTALLYPLPGWVLGDFMCKFVNYIQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALAVSLSIWVGSAAVSAPVLALHRLSPGPRAYCSEAFPSRALERAFALYNLLALYLLPLLATCACYAAMLRHLGRVAVRPAPADSALQGQVLAERAGAVRAKVSRLVAAVVLLFAACWGPIQLFLVLQALGPAGSWHPRSYAAYALKTWAHCMSYSNSALNPLLYAFLGSHFRQAFRRVCPCAPRRPRRPRRPGPSDPAAPHAELLRLGSHPAPARAQKPGSSGLAARGLCVLGEDNAPL
  
Inhibitor
Name:
BDBM50203780
Synonyms:
(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide | CHEMBL386958
Type:
Small organic molecule
Emp. Form.:
C75H101N21O18
Mol. Mass.:
1584.7343
SMILES:
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:58.61,4.4,72.75,87.92,36.37,12.13,103.107,wD:66.69,24.24,92.96,16.16,44.45,(-9.16,-19.13,;-9.14,-20.67,;-10.46,-21.46,;-7.79,-21.41,;-7.79,-22.97,;-9.12,-23.74,;-6.45,-23.74,;-6.45,-25.28,;-5.12,-22.97,;-4.64,-21.51,;-3.1,-21.52,;-2.63,-22.98,;-3.88,-23.89,;-3.88,-25.43,;-5.22,-26.19,;-2.55,-26.2,;-2.55,-27.74,;-3.88,-28.51,;-3.89,-30.05,;-2.55,-30.82,;-5.22,-30.82,;-1.22,-28.51,;-1.22,-30.05,;.12,-27.74,;1.45,-28.51,;1.45,-30.05,;2.78,-30.82,;2.77,-32.36,;4.11,-33.13,;5.44,-32.36,;6.78,-33.13,;5.44,-30.81,;4.12,-30.06,;2.78,-27.74,;2.79,-26.2,;4.12,-28.51,;5.45,-27.75,;5.45,-26.21,;6.79,-25.44,;8.12,-26.21,;6.79,-23.9,;6.78,-28.52,;6.78,-30.06,;8.12,-27.75,;9.45,-28.52,;9.45,-30.06,;10.78,-30.83,;12.03,-29.84,;13.27,-30.83,;12.79,-32.3,;13.55,-33.62,;12.79,-34.94,;11.25,-34.94,;10.49,-33.61,;11.26,-32.29,;10.79,-27.75,;10.79,-26.21,;12.12,-28.52,;13.45,-27.75,;13.46,-26.21,;14.79,-25.45,;16.12,-26.22,;14.79,-23.91,;14.79,-28.53,;14.79,-30.07,;16.12,-27.76,;17.45,-28.53,;17.45,-30.07,;16.12,-30.84,;18.79,-27.76,;18.79,-26.22,;20.12,-28.53,;21.46,-27.76,;21.46,-26.22,;22.79,-25.45,;24.12,-26.23,;25.46,-25.46,;25.46,-23.92,;24.12,-23.15,;22.79,-23.92,;22.79,-28.53,;22.79,-30.07,;24.12,-27.77,;25.46,-28.54,;26.79,-27.77,;26.79,-26.23,;28.12,-28.54,;29.46,-27.77,;29.46,-26.23,;30.79,-28.54,;30.79,-30.08,;32.13,-27.77,;33.46,-28.55,;33.46,-30.09,;34.79,-30.86,;34.79,-32.4,;36.12,-33.17,;36.12,-34.71,;37.45,-35.48,;34.79,-35.48,;34.79,-27.78,;34.79,-26.24,;36.13,-28.55,;37.46,-27.78,;37.46,-26.24,;38.8,-25.47,;40.13,-26.25,;41.46,-25.49,;41.46,-23.94,;40.12,-23.17,;38.79,-23.94,;38.79,-28.55,;40.13,-27.78,;38.79,-30.09,)|
Structure:
Search PDB for entries with ligand similarity: