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BDBM50041428 CHEMBL3356855

SMILES: COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O

InChI Key: InChIKey=MIUILTGHMZTVGS-NRFANRHFSA-N

Data: 2 KI  1 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50041428   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
Show InChI InChI=1S/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
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>25n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
Show InChI InChI=1S/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
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474n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
Show InChI InChI=1S/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
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n/an/an/an/a>10n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
Show InChI InChI=1S/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
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PC sid
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PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR ...


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair