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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 413.4
BDBM251912

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
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36n/an/an/an/an/an/an/an/a



Ogeda SA

US Patent


Assay Description
NK3: The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vit...


US Patent US10683295 (2020)


BindingDB Entry DOI: 10.7270/Q2S75KC1
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
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36n/an/an/an/an/an/a7.4n/a



Euroscreen S.A.

US Patent


Assay Description
The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro ra...


US Patent US9475814 (2016)


BindingDB Entry DOI: 10.7270/Q2B8571Q
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
PDB

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36n/an/an/an/an/an/an/an/a



Ogeda SA

US Patent


Assay Description
NK3: The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vit...


US Patent US10941151 (2021)


BindingDB Entry DOI: 10.7270/Q2PC35G3
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
PDB

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36n/an/an/an/an/an/an/an/a



Ogeda SA.

US Patent


Assay Description
The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound with the cells, followed by ad...


US Patent US10065961 (2018)


BindingDB Entry DOI: 10.7270/Q2MW2K4R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
PDB

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PC cid
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US Patent
n/an/a 20n/an/an/an/an/an/a



Euroscreen S.A.

US Patent


Assay Description
Changes in intracellular calcium levels are a recognized indicator of G protein-coupled receptor activity. The efficacy of compounds of the invention...


US Patent US9475814 (2016)


BindingDB Entry DOI: 10.7270/Q2B8571Q
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM251912
PNG
(US10065961, Compound 10 | US10683295, Compound 10 ...)
Show SMILES C=Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
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n/an/a 20n/an/an/an/an/an/a



Ogeda SA.

US Patent


Assay Description
The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound with the cells, followed by ad...


US Patent US10065961 (2018)


BindingDB Entry DOI: 10.7270/Q2MW2K4R
More data for this
Ligand-Target Pair