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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 = 'BDBM50432254'   
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))
BDBM50432254
PNG
(CHEMBL2347502)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C57H79N13O17S/c1-30(2)23-36(51(81)64-34(48(59)78)20-22-88-5)63-45(73)29-60-54(84)42(25-33-15-10-7-11-16-33)69(4)56(86)39(24-32-13-8-6-9-14-32)68-53(83)38(27-46(74)75)65-52(82)37(26-43(58)71)66-55(85)41-17-12-21-70(41)57(87)40(28-47(76)77)67-49(79)31(3)61-50(80)35-18-19-44(72)62-35/h6-11,13-16,30-31,34-42H,12,17-29H2,1-5H3,(H2,58,71)(H2,59,78)(H,60,84)(H,61,80)(H,62,72)(H,63,73)(H,64,81)(H,65,82)(H,66,85)(H,67,79)(H,68,83)(H,74,75)(H,76,77)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 54n/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))
BDBM50432254
PNG
(CHEMBL2347502)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C57H79N13O17S/c1-30(2)23-36(51(81)64-34(48(59)78)20-22-88-5)63-45(73)29-60-54(84)42(25-33-15-10-7-11-16-33)69(4)56(86)39(24-32-13-8-6-9-14-32)68-53(83)38(27-46(74)75)65-52(82)37(26-43(58)71)66-55(85)41-17-12-21-70(41)57(87)40(28-47(76)77)67-49(79)31(3)61-50(80)35-18-19-44(72)62-35/h6-11,13-16,30-31,34-42H,12,17-29H2,1-5H3,(H2,58,71)(H2,59,78)(H,60,84)(H,61,80)(H,62,72)(H,63,73)(H,64,81)(H,65,82)(H,66,85)(H,67,79)(H,68,83)(H,74,75)(H,76,77)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.150n/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