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Compile Data Set for Download or QSAR

Found 487 hits with Last Name = 'lamsal' and Initial = 'a'   
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
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.5n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic acetylcholine receptor subtype 5 expressed in CHO cell membranes by scintillation counting method


J Med Chem 57: 7804-10 (2014)


Article DOI: 10.1021/jm500995y
BindingDB Entry DOI: 10.7270/Q2ST7RFM
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 150n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 175n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB
MMDB

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n/an/a 340n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
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n/an/a 450n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 520n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
PDB

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n/an/a 600n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249405
PNG
(CHEMBL4102040)
PDB

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n/an/a 790n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB

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n/an/a 1.30E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50174739
PNG
(CHEMBL3808906)
Show SMILES CCCCN(C1CCN(CC1)c1ncnc2sc(C)c(C)c12)c1ccc(C)nc1
Show InChI InChI=1S/C23H31N5S/c1-5-6-11-28(20-8-7-16(2)24-14-20)19-9-12-27(13-10-19)22-21-17(3)18(4)29-23(21)26-15-25-22/h7-8,14-15,19H,5-6,9-13H2,1-4H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
PDB

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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
PDB

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n/an/a 1.60E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB
MMDB

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n/an/a 2.30E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50174738
PNG
(CHEMBL3808947)
Show SMILES CCCN(C1CCN(CC1)c1ncnc2sc(C)c(C)c12)c1ccc(C)nc1
Show InChI InChI=1S/C22H29N5S/c1-5-10-27(19-7-6-15(2)23-13-19)18-8-11-26(12-9-18)21-20-16(3)17(4)28-22(20)25-14-24-21/h6-7,13-14,18H,5,8-12H2,1-4H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249434
PNG
(CHEMBL4094439)
PDB

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n/an/a 2.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB
MMDB

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n/an/a 3.80E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to human Cav1.2 by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB
MMDB

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n/an/a 6.30E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 6.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of ghrelin receptor (unknown origin) by radioligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249435
PNG
(CHEMBL4070692)
PDB

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n/an/a 9.70E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB
MMDB

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n/an/a 1.10E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50249403
PNG
(CHEMBL4091821)
PDB

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n/an/a 1.10E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB

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n/an/a 1.40E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50249403
PNG
(CHEMBL4091821)
PDB

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n/an/a 1.90E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50174737
PNG
(CHEMBL1357034)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)S(N)(=O)=O)c2c1C
Show InChI InChI=1S/C20H23N5O3S2/c1-12-13(2)29-20-17(12)18(22-11-23-20)25-9-7-14(8-10-25)19(26)24-15-3-5-16(6-4-15)30(21,27)28/h3-6,11,14H,7-10H2,1-2H3,(H,24,26)(H2,21,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 3029-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
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n/an/a 2.08E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 2.39E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249434
PNG
(CHEMBL4094439)
PDB
MMDB

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n/an/a 2.40E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50253092
PNG
(CHEMBL4062319)
PDB

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n/an/a 2.50E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249405
PNG
(CHEMBL4102040)
PDB
MMDB

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n/an/a 2.50E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50249434
PNG
(CHEMBL4094439)
PDB
MMDB

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n/an/a 2.50E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50249405
PNG
(CHEMBL4102040)
PDB
MMDB

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n/an/a 2.60E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50249403
PNG
(CHEMBL4091821)
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50253091
PNG
(CHEMBL4083081)
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50253091
PNG
(CHEMBL4083081)
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University School of Medicine, Nashville, TN 37232, USA.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2990-2995 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.014
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50249405
PNG
(CHEMBL4102040)
PDB

UniProtKB/SwissProt

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50249434
PNG
(CHEMBL4094439)
PDB

UniProtKB/SwissProt

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UniChem
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50207517
PNG
(CHEMBL3915634)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50207517
PNG
(CHEMBL3915634)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50207517
PNG
(CHEMBL3915634)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50249403
PNG
(CHEMBL4091821)
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2296-2301 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.043
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50207463
PNG
(CHEMBL3963788)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)F)c(N)c2c1C
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50207517
PNG
(CHEMBL3915634)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
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