Ki Summary

Reaction Details

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Target

KiSS-1 receptor

Ligand

BDBM50203813

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_425686 (CHEMBL912002)

7.7±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 Chem50:462-71 (2007) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

KiSS-1 receptor

Name:

KiSS-1 receptor

Synonyms:

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:

MHTVATSGPNASWGAPANASGCPGCGANASDGPVPSPRAVDAWLVPLFFAALMLLGLVGN
SLVIYVICRHKPMRTVTNFYIANLAATDVTFLLCCVPFTALLYPLPGWVLGDFMCKFVNY
IQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALAVSLSIWVGSAAVSAPVLAL
HRLSPGPRAYCSEAFPSRALERAFALYNLLALYLLPLLATCACYAAMLRHLGRVAVRPAP
ADSALQGQVLAERAGAVRAKVSRLVAAVVLLFAACWGPIQLFLVLQALGPAGSWHPRSYA
AYALKTWAHCMSYSNSALNPLLYAFLGSHFRQAFRRVCPCAPRRPRRPRRPGPSDPAAPH
AELLRLGSHPAPARAQKPGSSGLAARGLCVLGEDNAPL

BDBM50203813

n/a

Name

BDBM50203813

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]-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide | CHEMBL434382

Type

Small organic molecule

Emp. Form.

C80H108N22O18

Mol. Mass.

1665.8501

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](Cc1c[nH]c2ccccc12)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:58.61,4.4,72.75,90.95,36.37,12.13,109.114,wD:66.69,24.24,98.103,16.16,44.45,(-6.38,1.31,;-6.36,-.23,;-7.68,-1.02,;-5.01,-.97,;-5.01,-2.53,;-6.34,-3.3,;-3.67,-3.3,;-3.67,-4.84,;-2.34,-2.53,;-1.86,-1.07,;-.32,-1.08,;.15,-2.54,;-1.1,-3.45,;-1.1,-4.99,;-2.44,-5.76,;.23,-5.76,;.23,-7.3,;-1.1,-8.07,;-1.11,-9.61,;.23,-10.38,;-2.44,-10.38,;1.56,-8.07,;1.56,-9.61,;2.9,-7.3,;4.23,-8.07,;4.23,-9.61,;5.56,-10.38,;5.55,-11.92,;6.89,-12.69,;8.22,-11.92,;9.56,-12.69,;8.22,-10.38,;6.9,-9.62,;5.57,-7.3,;5.57,-5.76,;6.9,-8.08,;8.23,-7.31,;8.23,-5.77,;9.57,-5,;10.9,-5.77,;9.57,-3.46,;9.57,-8.08,;9.56,-9.62,;10.9,-7.31,;12.23,-8.08,;12.23,-9.62,;13.56,-10.39,;14.81,-9.4,;16.05,-10.39,;15.57,-11.86,;16.33,-13.18,;15.57,-14.5,;14.03,-14.5,;13.27,-13.17,;14.04,-11.85,;13.57,-7.31,;13.57,-5.77,;14.9,-8.08,;16.23,-7.32,;16.24,-5.78,;17.57,-5.01,;18.9,-5.78,;17.57,-3.47,;17.57,-8.09,;17.57,-9.63,;18.9,-7.32,;20.23,-8.09,;20.23,-9.63,;21.57,-10.4,;21.57,-7.32,;21.57,-5.78,;22.9,-8.09,;24.24,-7.32,;24.24,-5.78,;25.57,-5.02,;27.05,-5.45,;27.92,-4.18,;26.98,-2.97,;27.27,-1.46,;26.1,-.46,;24.65,-.98,;24.37,-2.48,;25.53,-3.47,;25.57,-8.1,;25.57,-9.64,;26.9,-7.33,;28.24,-8.1,;29.57,-7.33,;29.57,-5.79,;30.9,-8.1,;32.24,-7.33,;32.24,-5.79,;33.58,-5.02,;33.58,-3.48,;34.91,-5.8,;33.57,-8.1,;33.57,-9.64,;34.91,-7.34,;36.24,-8.11,;36.24,-9.65,;37.57,-10.42,;37.57,-11.96,;38.9,-12.73,;38.9,-14.27,;40.23,-15.04,;37.57,-15.04,;37.57,-7.34,;37.58,-5.8,;38.91,-8.11,;40.24,-7.34,;40.24,-5.8,;41.58,-5.03,;42.91,-5.81,;44.24,-5.05,;44.24,-3.5,;42.9,-2.73,;41.57,-3.5,;41.57,-8.11,;42.91,-7.34,;41.57,-9.65,)|

Structure