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BDBM50419331 CHEMBL1911969

SMILES: CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO

InChI Key: InChIKey=ZDVCPNJSRCVCHL-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50419331   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
PDB
MMDB

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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair