Reaction Details Report a problem with these data
Target
KiSS-1 receptor
Ligand
BDBM50203796
Substrate
n/a
Meas. Tech.
ChEMBL_425686 (CHEMBL912002)
Ki
198.3±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:
BDBM50203796
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}-3-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide | CHEMBL375983
Type:
Small organic molecule
Emp. Form.:
C72H103N21O18
Mol. Mass.:
1550.7181
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](C)C(=O)NCC(=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:58.61,4.4,72.76,81.84,36.37,12.13,100.103,wD:66.69,24.24,89.92,16.16,44.45,(-9.93,-20.61,;-9.9,-22.15,;-11.22,-22.94,;-8.55,-22.89,;-8.55,-24.45,;-9.88,-25.22,;-7.21,-25.22,;-7.21,-26.76,;-5.88,-24.45,;-5.4,-22.99,;-3.86,-23,;-3.39,-24.46,;-4.64,-25.37,;-4.64,-26.91,;-5.98,-27.68,;-3.31,-27.68,;-3.31,-29.22,;-4.65,-29.99,;-4.65,-31.53,;-3.32,-32.3,;-5.98,-32.3,;-1.98,-29.99,;-1.98,-31.53,;-.64,-29.22,;.69,-29.99,;.69,-31.53,;2.02,-32.3,;2.01,-33.84,;3.34,-34.61,;4.68,-33.84,;6.01,-34.61,;4.68,-32.3,;3.35,-31.54,;2.02,-29.22,;2.02,-27.68,;3.36,-30,;4.69,-29.23,;4.69,-27.69,;6.03,-26.92,;7.36,-27.69,;6.03,-25.38,;6.02,-30,;6.02,-31.54,;7.36,-29.23,;8.69,-30,;8.69,-31.54,;10.02,-32.31,;11.27,-31.32,;12.51,-32.31,;12.03,-33.78,;12.79,-35.1,;12.03,-36.42,;10.49,-36.42,;9.73,-35.09,;10.5,-33.77,;10.03,-29.23,;10.03,-27.69,;11.36,-30,;12.69,-29.23,;12.69,-27.69,;14.03,-26.93,;15.36,-27.7,;14.03,-25.39,;14.03,-30.01,;14.02,-31.55,;15.36,-29.24,;16.69,-30.01,;16.69,-31.55,;15.36,-32.32,;18.03,-29.24,;18.03,-27.7,;19.36,-30.01,;20.69,-29.24,;20.7,-27.7,;22.03,-30.01,;22.03,-31.55,;23.36,-29.25,;24.7,-30.02,;26.03,-29.25,;26.03,-27.71,;27.36,-30.02,;28.7,-29.25,;28.7,-27.71,;30.03,-26.94,;30.03,-25.4,;31.37,-27.71,;30.03,-30.02,;30.03,-31.56,;31.36,-29.25,;32.7,-30.03,;32.7,-31.57,;34.03,-32.34,;34.03,-33.88,;35.36,-34.65,;35.36,-36.19,;36.69,-36.96,;34.02,-36.96,;34.03,-29.26,;34.03,-27.72,;35.36,-30.03,;36.7,-29.26,;36.7,-27.72,;38.04,-26.95,;39.36,-27.73,;40.7,-26.97,;40.7,-25.42,;39.36,-24.65,;38.03,-25.42,;38.03,-30.03,;39.37,-29.26,;38.03,-31.57,)|
Structure:
Search PDB for entries with ligand similarity: