Reaction Details Report a problem with these data
Target
KiSS-1 receptor
Ligand
BDBM50203814
Substrate
n/a
Meas. Tech.
ChEMBL_425686 (CHEMBL912002)
Ki
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:
BDBM50203814
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)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]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 | CHEMBL221761
Type:
Small organic molecule
Emp. Form.:
C79H109N21O18
Mol. Mass.:
1640.8407
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)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:58.61,4.4,72.75,88.92,36.37,12.13,107.111,wD:66.69,24.24,96.100,16.16,44.45,83.88,(-10.05,-20.79,;-10.03,-22.33,;-11.35,-23.13,;-8.68,-23.08,;-8.68,-24.64,;-10.01,-25.41,;-7.34,-25.41,;-7.34,-26.95,;-6.01,-24.64,;-5.53,-23.18,;-3.99,-23.18,;-3.52,-24.65,;-4.77,-25.55,;-4.77,-27.09,;-6.11,-27.86,;-3.44,-27.87,;-3.44,-29.41,;-4.77,-30.17,;-4.78,-31.71,;-3.44,-32.49,;-6.11,-32.48,;-2.11,-30.18,;-2.11,-31.72,;-.77,-29.41,;.56,-30.18,;.56,-31.72,;1.89,-32.49,;1.88,-34.03,;3.22,-34.8,;4.55,-34.03,;5.89,-34.8,;4.55,-32.48,;3.23,-31.72,;1.89,-29.41,;1.9,-27.87,;3.23,-30.18,;4.56,-29.41,;4.56,-27.87,;5.9,-27.11,;7.23,-27.88,;5.9,-25.57,;5.89,-30.19,;5.89,-31.73,;7.23,-29.42,;8.56,-30.19,;8.56,-31.73,;9.89,-32.5,;11.14,-31.51,;12.38,-32.5,;11.9,-33.96,;12.66,-35.28,;11.9,-36.61,;10.36,-36.61,;9.6,-35.28,;10.37,-33.96,;9.9,-29.42,;9.9,-27.88,;11.23,-30.19,;12.56,-29.42,;12.57,-27.88,;13.9,-27.11,;15.23,-27.89,;13.9,-25.57,;13.9,-30.19,;13.9,-31.73,;15.23,-29.43,;16.56,-30.2,;16.56,-31.74,;15.23,-32.51,;17.9,-29.43,;17.9,-27.89,;19.23,-30.2,;20.57,-29.43,;20.57,-27.89,;21.9,-27.12,;23.23,-27.9,;24.57,-27.13,;24.57,-25.59,;23.23,-24.82,;21.9,-25.59,;21.9,-30.2,;21.9,-31.74,;23.23,-29.43,;24.57,-30.21,;24.56,-31.75,;25.9,-29.44,;25.9,-27.9,;27.23,-30.21,;28.57,-29.44,;28.57,-27.9,;29.9,-27.13,;29.91,-25.59,;31.24,-27.9,;29.9,-30.21,;29.9,-31.75,;31.24,-29.44,;32.57,-30.21,;32.57,-31.75,;33.9,-32.53,;33.9,-34.07,;35.23,-34.84,;35.23,-36.38,;36.56,-37.15,;33.9,-37.15,;33.9,-29.45,;33.91,-27.91,;35.24,-30.22,;36.57,-29.45,;36.57,-27.91,;37.91,-27.14,;39.24,-27.92,;40.57,-27.15,;40.57,-25.61,;39.23,-24.84,;37.9,-25.61,;37.9,-30.22,;39.24,-29.45,;37.9,-31.76,)|
Structure:
Search PDB for entries with ligand similarity: