Ki Summary

Reaction Details

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Target

KiSS-1 receptor

Ligand

BDBM50203782

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_425686 (CHEMBL912002)

1.6±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

BDBM50203782

n/a

Name

BDBM50203782

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-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)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 | CHEMBL262577

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](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |wU:72.75,87.91,36.37,12.13,106.110,58.61,4.4,wD:66.69,24.24,95.99,16.16,44.45,(-6.95,-18.11,;-6.92,-19.65,;-8.24,-20.44,;-5.57,-20.4,;-5.57,-21.96,;-6.9,-22.73,;-4.23,-22.73,;-4.23,-24.27,;-2.9,-21.96,;-2.42,-20.5,;-.89,-20.5,;-.41,-21.96,;-1.66,-22.87,;-1.66,-24.41,;-3,-25.18,;-.33,-25.18,;-.33,-26.72,;-1.66,-27.49,;-1.66,-29.03,;-.33,-29.8,;-3,-29.8,;1,-27.49,;1,-29.03,;2.34,-26.72,;3.67,-27.5,;3.67,-29.04,;5,-29.81,;5,-31.34,;6.32,-32.11,;7.67,-31.35,;9,-32.12,;7.66,-29.8,;6.34,-29.04,;5.01,-26.73,;5.01,-25.19,;6.34,-27.5,;7.67,-26.73,;7.67,-25.19,;9.01,-24.42,;10.34,-25.19,;9.01,-22.88,;9.01,-27.5,;9,-29.04,;10.34,-26.73,;11.67,-27.5,;11.67,-29.04,;13,-29.81,;14.26,-28.82,;15.49,-29.81,;15.01,-31.28,;15.77,-32.6,;15.01,-33.92,;13.47,-33.92,;12.71,-32.59,;13.48,-31.27,;13.01,-26.74,;13.01,-25.2,;14.34,-27.51,;15.67,-26.74,;15.68,-25.2,;17.01,-24.43,;18.35,-25.2,;17.01,-22.89,;17,-27.51,;17,-29.05,;18.34,-26.74,;19.67,-27.51,;19.67,-29.05,;21.01,-29.83,;21.01,-26.75,;21.01,-25.21,;22.34,-27.52,;23.67,-26.75,;23.67,-25.21,;25.01,-24.44,;26.34,-25.21,;27.68,-24.44,;27.68,-22.9,;26.33,-22.13,;25.01,-22.9,;25.01,-27.52,;25.01,-29.06,;26.34,-26.75,;27.68,-27.51,;29.01,-26.75,;29.01,-25.21,;30.34,-27.52,;31.68,-26.75,;31.68,-25.21,;33.01,-24.44,;33.01,-22.9,;34.35,-25.21,;33.01,-27.52,;33.01,-29.06,;34.35,-26.75,;35.68,-27.52,;35.68,-29.06,;37.01,-29.84,;37.01,-31.38,;38.34,-32.15,;38.34,-33.69,;39.67,-34.46,;37.01,-34.46,;37.02,-26.76,;37.02,-25.22,;38.35,-27.53,;39.68,-26.76,;39.68,-25.22,;41.02,-24.45,;42.48,-24.95,;43.41,-23.72,;42.52,-22.45,;42.87,-20.96,;41.75,-19.9,;40.27,-20.36,;39.93,-21.85,;41.05,-22.9,;41.02,-27.53,;42.35,-26.76,;41.01,-29.07,)|

Structure