Reaction Details Report a problem with these data
Target
Neurotensin receptor type 1
Ligand
BDBM50440738
Substrate
n/a
Meas. Tech.
ChEMBL_986355 (CHEMBL2433846)
IC50
0.240000±n/a nM
Citation
 Peddibhotla, S; Hedrick, MP; Hershberger, P; Maloney, PR; Li, Y; Milewski, M; Gosalia, P; Gray, W; Mehta, A; Sugarman, E; Hood, B; Suyama, E; Nguyen, K; Heynen-Genel, S; Vasile, S; Salaniwal, S; Stonich, D; Su, Y; Mangravita-Novo, A; Vicchiarelli, M; Roth, GP; Smith, LH; Chung, TD; Hanson, GR; Thomas, JB; Caron, MG; Barak, LS; Pinkerton, AB Discovery of ML314, a Brain Penetrant Non-Peptidic?-Arrestin Biased Agonist of the Neurotensin NTR1 Receptor. ACS Med Chem Lett 4:846-851 (2013) [PubMed]  Article 
Target
Name:
Neurotensin receptor type 1
Synonyms:
Dopamine receptor D2L/neurotensin receptor NTS1 | NTR1_HUMAN | NTRR | NTSR1 | Neurotensin receptor 1 | neurotensin receptor type 1
Type:
PROTEIN
Mol. Mass.:
46278.89
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1453811
Residue:
418
Sequence:
MRLNSSAPGTPGTPAADPFQRAQAGLEEALLAPGFGNASGNASERVLAAPSSELDVNTDIYSKVLVTAVYLALFVVGTVGNTVTAFTLARKKSLQSLQSTVHYHLGSLALSDLLTLLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVERYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAVPMLFTMGEQNRSADGQHAGGLVCTPTIHTATVKVVIQVNTFMSFIFPMVVISVLNTIIANKLTVMVRQAAEQGQVCTVGGEHSTFSMAIEPGRVQALRHGVRVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTPFLYDFYHYFYMVTNALFYVSSTINPILYNLVSANFRHIFLATLACLCPVWRRRRKRPAFSRKADSVSSNHTLSSNATRETLY
  
Inhibitor
Name:
BDBM50440738
Synonyms:
CHEMBL2431105
Type:
Small organic molecule
Emp. Form.:
C39H51N5O6
Mol. Mass.:
685.8521
SMILES:
COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O |TLB:47:37:46:41.44.42,43:38:46:41.44.42,43:42:46:39.38.37,THB:37:38:41:46.44.45,37:45:41:39.38.43,36:37:46:41.44.42,(15.65,-18.65,;16.42,-17.32,;15.65,-15.98,;14.12,-15.98,;13.35,-14.64,;14.12,-13.31,;15.66,-13.32,;16.45,-11.99,;15.69,-10.65,;16.42,-14.66,;17.96,-14.67,;18.44,-16.14,;19.98,-16.13,;20.44,-14.66,;19.21,-13.77,;19.2,-12.24,;17.87,-11.46,;17.87,-9.92,;19.2,-9.15,;20.53,-9.91,;20.53,-11.45,;21.87,-12.22,;23.2,-11.45,;21.87,-13.76,;19.19,-7.61,;17.86,-6.84,;20.52,-6.83,;20.52,-5.29,;21.86,-7.6,;23.19,-6.83,;24.53,-7.6,;25.86,-6.82,;27.2,-7.59,;25.86,-5.28,;20.89,-17.37,;20.27,-18.78,;22.42,-17.2,;23.33,-18.45,;24.37,-19.55,;23.6,-20.77,;22.31,-21.33,;22.32,-23.09,;23.12,-21.75,;24.52,-21.18,;22.02,-20.6,;21.92,-18.99,;21.27,-20.27,;24.86,-18.28,;25.77,-19.52,;25.48,-16.87,)|
Structure:
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