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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neuromedin-K receptor' and Ligand = 'BDBM50432252'   
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))
BDBM50432252
PNG
(CHEMBL2347504)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C62H94N16O15S/c1-36(2)30-42(53(85)71-40(52(65)84)24-29-94-4)70-49(79)35-69-56(88)48(32-38-18-9-6-10-19-38)76(3)60(92)45(31-37-16-7-5-8-17-37)75-55(87)43(33-50(80)81)73-54(86)44(34-51(82)83)74-58(90)47-23-15-28-78(47)61(93)41(21-13-26-68-62(66)67)72-57(89)46-22-14-27-77(46)59(91)39(64)20-11-12-25-63/h5-10,16-19,36,39-48H,11-15,20-35,63-64H2,1-4H3,(H2,65,84)(H,69,88)(H,70,79)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,75,87)(H,80,81)(H,82,83)(H4,66,67,68)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432252
PNG
(CHEMBL2347504)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C62H94N16O15S/c1-36(2)30-42(53(85)71-40(52(65)84)24-29-94-4)70-49(79)35-69-56(88)48(32-38-18-9-6-10-19-38)76(3)60(92)45(31-37-16-7-5-8-17-37)75-55(87)43(33-50(80)81)73-54(86)44(34-51(82)83)74-58(90)47-23-15-28-78(47)61(93)41(21-13-26-68-62(66)67)72-57(89)46-22-14-27-77(46)59(91)39(64)20-11-12-25-63/h5-10,16-19,36,39-48H,11-15,20-35,63-64H2,1-4H3,(H2,65,84)(H,69,88)(H,70,79)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,75,87)(H,80,81)(H,82,83)(H4,66,67,68)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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Article
PubMed
n/an/an/an/a 5n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair