Reaction Details Report a problem with these data
Target
Gastrin-releasing peptide receptor
Ligand
BDBM50425231
Substrate
n/a
Meas. Tech.
ChEMBL_933748 (CHEMBL2320850)
IC50
18±n/a nM
Citation
 Shrivastava, A; Wang, SH; Raju, N; Gierach, I; Ding, H; Tweedle, MF Heterobivalent dual-target probe for targeting GRP and Y1 receptors on tumor cells. Bioorg Med Chem Lett 23:687-92 (2013) [PubMed]  Article 
Target
Name:
Gastrin-releasing peptide receptor
Synonyms:
Bombesin 2 | GRP-R | GRP-preferring bombesin receptor | GRPR | GRPR_HUMAN | Gastrin releasing peptide receptor | Gastrin-releasing peptide receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
43214.53
Organism:
Human
Description:
Bombesin 2 GRPR 0::P30550
Residue:
384
Sequence:
MALNDCFLLNLEVDHFMHCNISSHSADLPVNDDWSHPGILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPGLIIRSHSTGRSTTCMTSLKSTNPSVATFSLINGNICHERYV
  
Inhibitor
Name:
BDBM50425231
Synonyms:
CHEMBL2314835
Type:
Small organic molecule
Emp. Form.:
C147H227N41O40S
Mol. Mass.:
3240.691
SMILES:
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCC(=O)NCC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:136.140,118.121,107.110,88.89,42.148,187.193,206.212,24.24,20.21,2.2,wD:128.132,102.106,79.80,175.180,198.204,217.223,9.8,4.4,(25.27,-44.93,;25.59,-43.43,;27.05,-42.95,;28.19,-43.98,;27.37,-41.45,;26.23,-40.42,;28.83,-40.98,;29.97,-42.01,;29.15,-39.48,;30.61,-39,;31.75,-40.03,;33.21,-39.56,;34.35,-40.59,;33.53,-38.06,;30.93,-37.5,;32.39,-37.03,;29.79,-36.47,;28.29,-36.79,;27.52,-35.46,;28.55,-34.32,;29.95,-34.95,;31.28,-34.18,;31.28,-32.64,;32.61,-34.95,;33.94,-34.18,;33.94,-32.65,;32.61,-31.88,;32.62,-30.34,;31.29,-29.57,;31.29,-28.04,;29.96,-27.27,;29.96,-25.74,;28.63,-28.04,;27.3,-27.27,;25.97,-28.04,;24.64,-27.27,;23.31,-28.04,;21.98,-27.27,;20.66,-28.04,;19.33,-27.27,;18,-28.04,;18,-29.58,;16.67,-27.27,;16.67,-25.74,;15.34,-24.97,;15.34,-23.44,;14.01,-22.67,;14.01,-21.13,;12.68,-20.37,;11.35,-21.13,;12.68,-18.83,;14.01,-18.07,;14.01,-16.53,;12.68,-15.76,;11.35,-16.53,;12.68,-14.23,;11.35,-13.46,;11.35,-11.93,;10.02,-11.16,;10.02,-9.62,;8.69,-8.86,;8.69,-7.32,;10.02,-6.55,;11.35,-7.32,;11.35,-8.86,;12.68,-6.55,;14.01,-7.32,;15.34,-6.55,;15.34,-5.02,;16.67,-7.32,;18,-6.52,;17.98,-4.97,;19.3,-4.19,;20.64,-4.95,;20.67,-6.48,;19.35,-7.27,;21.97,-4.16,;23.32,-4.92,;21.95,-2.62,;23.28,-1.83,;24.62,-2.59,;24.64,-4.13,;25.99,-4.88,;26.02,-6.43,;27.32,-4.1,;23.26,-.29,;21.91,.48,;24.59,.51,;24.56,2.05,;23.22,2.81,;23.2,4.36,;24.43,5.27,;23.93,6.74,;22.4,6.71,;21.36,7.83,;19.86,7.49,;19.4,6.03,;20.44,4.91,;21.94,5.24,;25.89,2.84,;27.24,2.09,;25.87,4.39,;27.2,5.17,;28.54,4.42,;27.17,6.71,;25.83,7.47,;28.5,7.49,;28.48,9.04,;27.13,9.79,;27.12,11.33,;25.81,9,;29.81,9.82,;31.16,9.07,;29.79,11.37,;31.11,12.15,;31.09,13.7,;29.74,14.45,;32.42,14.48,;32.4,16.03,;31.04,16.77,;30.81,18.3,;29.43,19.01,;29.68,20.53,;31.2,20.76,;31.9,19.39,;33.73,16.82,;35.07,16.06,;33.7,18.36,;35.03,19.15,;36.38,18.39,;37.7,19.19,;39.05,18.43,;37.68,20.72,;35.01,20.69,;33.66,21.45,;36.34,21.47,;36.31,23.02,;34.97,23.77,;34.95,25.31,;33.61,26.07,;33.58,27.61,;37.64,23.81,;37.62,25.35,;38.99,23.05,;15.34,-28.04,;14,-27.27,;14.01,-25.72,;12.66,-28.04,;12.66,-29.59,;11.61,-28.47,;10.27,-29.23,;10.7,-30.7,;9.35,-29.9,;8.01,-30.66,;7.99,-32.21,;6.68,-29.88,;9.58,-31.73,;10.34,-33.05,;11.83,-32.6,;11.8,-34.15,;10.45,-34.89,;10.41,-36.43,;9.13,-34.09,;12.89,-33.75,;14.23,-33,;13.79,-31.53,;15.11,-32.3,;16.45,-31.52,;17.79,-32.28,;16.45,-29.97,;14.9,-30.48,;14.15,-29.14,;35.27,-34.95,;35.27,-36.49,;36.6,-34.18,;37.94,-34.96,;37.94,-36.49,;39.27,-37.27,;40.6,-36.49,;41.93,-37.27,;41.93,-38.8,;43.27,-39.58,;40.6,-39.58,;39.27,-38.8,;39.27,-34.18,;39.27,-32.65,;40.6,-34.96,;41.93,-34.18,;41.93,-32.65,;43.27,-31.87,;43.27,-30.34,;44.6,-29.56,;44.6,-28.03,;43.27,-27.25,;45.94,-27.25,;43.27,-34.96,;43.27,-36.49,;44.6,-34.18,;45.94,-34.96,;45.94,-36.49,;47.27,-37.27,;47.27,-38.8,;48.61,-36.49,;47.27,-34.18,;47.27,-32.65,;48.61,-34.96,;49.94,-34.18,;49.94,-32.65,;51.27,-31.87,;51.27,-30.34,;52.6,-29.56,;52.6,-28.03,;51.27,-27.25,;53.93,-27.25,;51.27,-34.96,;51.27,-36.49,;52.6,-34.18,;53.93,-34.96,;53.93,-36.49,;55.27,-37.27,;56.61,-36.49,;57.94,-37.27,;57.94,-38.8,;59.27,-39.58,;56.61,-39.58,;55.27,-38.8,;55.27,-34.18,;56.61,-34.96,;55.27,-32.65,)|
Structure:
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