Reaction Details Report a problem with these data
Target
KiSS-1 receptor
Ligand
BDBM50216068
Substrate
n/a
Meas. Tech.
ChEMBL_439840 (CHEMBL890161)
EC50
3.1±n/a nM
Citation
 Tomita, K; Oishi, S; Cluzeau, J; Ohno, H; Navenot, JM; Wang, ZX; Peiper, SC; Akamatsu, M; Fujii, N SAR and QSAR studies on the N-terminally acylated pentapeptide agonists for GPR54. J Med Chem 50:3222-8 (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:
BDBM50216068
Synonyms:
(2S)-2-{2-[(2S)-2-{[4-(aminomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide | CHEMBL374398
Type:
Small organic molecule
Emp. Form.:
C42H55N11O6
Mol. Mass.:
809.9562
SMILES:
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |wU:12.20,4.4,45.46,wD:34.35,(10.43,-29.78,;10.43,-31.32,;11.76,-32.1,;9.09,-32.1,;9.09,-33.64,;7.76,-34.4,;6.42,-33.63,;6.42,-32.08,;5.09,-34.4,;3.75,-33.64,;2.42,-34.4,;2.42,-35.95,;1.08,-33.64,;1.08,-32.1,;2.41,-31.32,;3.74,-32.09,;5.08,-31.32,;5.08,-29.78,;3.75,-29.01,;2.41,-29.78,;-.25,-34.41,;-1.58,-33.63,;-2.91,-34.4,;-1.58,-32.1,;-.25,-31.33,;-.25,-29.8,;-1.58,-29.03,;-1.58,-27.49,;-.25,-26.72,;-2.91,-29.8,;-2.91,-31.33,;10.43,-34.4,;10.43,-35.94,;11.76,-33.63,;13.09,-34.39,;13.09,-35.93,;14.43,-36.7,;14.43,-38.24,;15.76,-39.01,;15.77,-40.55,;14.44,-41.32,;17.1,-41.33,;14.43,-33.61,;14.43,-32.07,;15.76,-34.39,;17.09,-33.62,;17.09,-32.07,;18.42,-31.31,;19.83,-31.93,;20.86,-30.78,;20.09,-29.45,;20.57,-27.98,;19.53,-26.84,;18.02,-27.16,;17.54,-28.63,;18.58,-29.77,;18.42,-34.39,;19.75,-33.62,;18.42,-35.92,)|
Structure:
Search PDB for entries with ligand similarity: