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BDBM50019417 CHEMBL3290101

SMILES: COc1cccc(OC)c1-c1cc(nn1-c1cccc2ccccc12)C(=O)NC1(CCCCC1)C(O)=O

InChI Key: InChIKey=BTEJVDICTLPRLK-UHFFFAOYSA-N

Data: 2 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50019417   
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 2


(Rattus norvegicus)
BDBM50019417
PNG
(CHEMBL3290101)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1cccc2ccccc12)C(=O)NC1(CCCCC1)C(O)=O |(20.81,-16.86,;21.28,-15.39,;22.79,-15.07,;23.82,-16.21,;25.33,-15.89,;25.8,-14.43,;24.77,-13.29,;25.25,-11.82,;26.75,-11.5,;23.27,-13.61,;21.93,-12.12,;22.25,-10.61,;20.91,-9.84,;19.77,-10.87,;20.39,-12.28,;19.39,-14.01,;20.16,-15.35,;19.39,-16.68,;17.85,-16.68,;17.08,-15.35,;15.54,-15.35,;14.77,-14.01,;15.54,-12.68,;17.08,-12.68,;17.85,-14.01,;20.75,-8.31,;22,-7.41,;19.34,-7.68,;19.18,-6.15,;20.72,-6.26,;21.58,-4.98,;20.91,-3.6,;19.37,-3.49,;18.51,-4.77,;17.69,-6.59,;17.33,-8.07,;16.6,-5.5,)|
Show InChI InChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
116n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50019417
PNG
(CHEMBL3290101)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1cccc2ccccc12)C(=O)NC1(CCCCC1)C(O)=O |(20.81,-16.86,;21.28,-15.39,;22.79,-15.07,;23.82,-16.21,;25.33,-15.89,;25.8,-14.43,;24.77,-13.29,;25.25,-11.82,;26.75,-11.5,;23.27,-13.61,;21.93,-12.12,;22.25,-10.61,;20.91,-9.84,;19.77,-10.87,;20.39,-12.28,;19.39,-14.01,;20.16,-15.35,;19.39,-16.68,;17.85,-16.68,;17.08,-15.35,;15.54,-15.35,;14.77,-14.01,;15.54,-12.68,;17.08,-12.68,;17.85,-14.01,;20.75,-8.31,;22,-7.41,;19.34,-7.68,;19.18,-6.15,;20.72,-6.26,;21.58,-4.98,;20.91,-3.6,;19.37,-3.49,;18.51,-4.77,;17.69,-6.59,;17.33,-8.07,;16.6,-5.5,)|
Show InChI InChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)
PDB

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PubMed
1.21E+3n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay


Bioorg Med Chem Lett 25: 2060-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.083
BindingDB Entry DOI: 10.7270/Q2BZ67RD
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019417
PNG
(CHEMBL3290101)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1cccc2ccccc12)C(=O)NC1(CCCCC1)C(O)=O |(20.81,-16.86,;21.28,-15.39,;22.79,-15.07,;23.82,-16.21,;25.33,-15.89,;25.8,-14.43,;24.77,-13.29,;25.25,-11.82,;26.75,-11.5,;23.27,-13.61,;21.93,-12.12,;22.25,-10.61,;20.91,-9.84,;19.77,-10.87,;20.39,-12.28,;19.39,-14.01,;20.16,-15.35,;19.39,-16.68,;17.85,-16.68,;17.08,-15.35,;15.54,-15.35,;14.77,-14.01,;15.54,-12.68,;17.08,-12.68,;17.85,-14.01,;20.75,-8.31,;22,-7.41,;19.34,-7.68,;19.18,-6.15,;20.72,-6.26,;21.58,-4.98,;20.91,-3.6,;19.37,-3.49,;18.51,-4.77,;17.69,-6.59,;17.33,-8.07,;16.6,-5.5,)|
Show InChI InChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 18n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair