Reaction Details  Report a problem with these data
Target
KiSS-1 receptor
Ligand
BDBM50203806
Substrate
n/a
Meas. Tech.
ChEMBL_425686 (CHEMBL912002)
Ki
10000±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:
BDBM50203806
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-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}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 | CHEMBL374295
Type:
Small organic molecule
Emp. Form.:
C77H103N21O18
Mol. Mass.:
1610.7716
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)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:105.110,58.61,4.4,72.75,36.37,12.13,wD:90.96,94.99,66.69,24.24,16.16,44.45,(-13.85,-15.59,;-13.83,-17.13,;-15.16,-17.91,;-12.49,-17.87,;-12.48,-19.43,;-13.81,-20.2,;-11.13,-20.2,;-11.13,-21.74,;-9.81,-19.44,;-9.33,-17.98,;-7.79,-17.98,;-7.31,-19.43,;-8.56,-20.35,;-8.56,-21.89,;-9.9,-22.65,;-7.23,-22.66,;-7.23,-24.2,;-8.57,-24.97,;-8.57,-26.51,;-7.24,-27.28,;-9.91,-27.27,;-5.91,-24.97,;-5.91,-26.51,;-4.57,-24.2,;-3.24,-24.97,;-3.24,-26.51,;-1.9,-27.28,;-1.91,-28.82,;-.58,-29.59,;.76,-28.82,;2.09,-29.59,;.76,-27.27,;-.57,-26.51,;-1.9,-24.2,;-1.9,-22.66,;-.57,-24.97,;.76,-24.21,;.77,-22.67,;2.11,-21.9,;3.43,-22.67,;2.11,-20.36,;2.1,-24.98,;2.1,-26.52,;3.43,-24.21,;4.77,-24.98,;4.77,-26.52,;6.09,-27.29,;7.35,-26.3,;8.58,-27.29,;8.11,-28.76,;8.87,-30.07,;8.11,-31.4,;6.57,-31.4,;5.81,-30.07,;6.58,-28.75,;6.1,-24.21,;6.1,-22.67,;7.44,-24.98,;8.77,-24.22,;8.77,-22.68,;10.1,-21.91,;11.44,-22.68,;10.11,-20.37,;10.1,-24.99,;10.1,-26.53,;11.44,-24.22,;12.77,-24.99,;12.77,-26.53,;14.1,-27.3,;14.11,-24.22,;14.11,-22.68,;15.44,-24.99,;16.77,-24.22,;16.77,-22.68,;18.11,-21.92,;19.44,-22.68,;20.78,-21.92,;20.78,-20.38,;19.43,-19.6,;18.11,-20.38,;18.11,-25,;18.1,-26.54,;19.44,-24.23,;20.78,-24.99,;22.11,-24.22,;22.11,-22.68,;23.44,-24.99,;23.36,-26.53,;24.8,-27.08,;25.76,-25.88,;24.93,-24.6,;25.69,-23.26,;24.91,-21.93,;27.23,-23.25,;28.01,-24.58,;27.25,-25.92,;28.03,-27.25,;27.26,-28.59,;28.04,-29.92,;27.28,-31.26,;28.05,-32.58,;25.74,-31.27,;29.55,-24.58,;30.31,-23.24,;30.33,-25.9,;31.86,-25.89,;32.63,-24.55,;34.17,-24.55,;34.94,-25.88,;36.48,-25.88,;37.24,-24.54,;36.45,-23.2,;34.92,-23.22,;32.65,-27.22,;34.18,-27.21,;31.88,-28.56,)|
Structure:
Search PDB for entries with ligand similarity: