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SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50220136   

TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataKi:  0.0794nMAssay Description:Binding affinity to NK1 receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2KS6T1GPubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataKi:  3nMAssay Description:Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2959JP4PubMedDrugBank
TargetNeuromedin-K receptor(Homo sapiens (Human))
F. Hoffmann-La Roche AG

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataKi:  454nMAssay Description:Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2959JP4PubMed
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q20P0ZM5PubMedDrugBank
TargetSubstance-P receptor(Rattus norvegicus (rat))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24M9690PubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 46nMAssay Description:Inhibition of human CYP3A4More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2DR2V75PubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Displacement of [125I]SP from human NK1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2DR2V75PubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Inhibition of NK1 receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q28915N5PubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Antagonist activity at NK1 receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2D79CWCPubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.100nMAssay Description:Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligandMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2KW5HBFPubMedDrugBank
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 20nMpH: 7.4 T: 2°CAssay Description:A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2HM5BGSUS PatentDrugBank
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 20nMpH: 7.4 T: 2°CAssay Description:A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2W95C7CUS PatentDrugBank
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 20nMAssay Description:A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2HT2RQTUS PatentDrugBank
TargetBile salt export pump(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2JM2D2DPubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2JM2D2DPubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2JM2D2DPubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2JM2D2DPubMed
TargetcGMP-dependent protein kinase 1(Homo sapiens (Human))TBA
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataEC50: >2.00E+5nMAssay Description:Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max re...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2FR01FGPubMed
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 1.40nMAssay Description:Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand preincubated for 10 mins followed by 30 min incubation with antagoni...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2C53QQ0PubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMMore data for this Ligand-Target Pair
In DepthDetails DrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q21J99DZPubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMMore data for this Ligand-Target Pair
In DepthDetails DrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2XW4HZ7PubMedDrugBank
TargetSubstance-P receptor(Homo sapiens (Human))
Universit£ de Montr£al

Curated by ChEMBL
LigandPNGBDBM50220136(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)copy SMILEScopy InChI
Affinity DataIC50: 0.0900nMAssay Description:compounds were evaluated for inhibitory activity against human Tachykinin receptor 1More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2G73CZMPubMedDrugBank