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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'taylor' and Initial = 'wp'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50050712
PNG
(CHEMBL3318007)
Show SMILES OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:3.2,wD:10.12,(15.61,-25.66,;14.11,-26.02,;13.05,-24.9,;13.67,-27.49,;14.73,-28.62,;14.29,-30.09,;12.8,-30.45,;11.74,-29.34,;12.83,-28.23,;13.22,-29.72,;12.18,-27.86,;11.12,-26.75,;9.63,-27.1,;9.19,-28.58,;7.69,-28.94,;6.63,-27.82,;7.06,-26.35,;8.56,-25.99,;9,-24.51,;7.25,-30.41,;8.2,-31.63,;7.32,-32.91,;5.84,-32.47,;4.53,-33.27,;3.18,-32.54,;3.14,-31,;1.79,-30.27,;4.45,-30.19,;5.8,-30.93,)|
Show InChI InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
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Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)


J Med Chem 57: 6668-78 (2014)


Article DOI: 10.1021/jm5007275
BindingDB Entry DOI: 10.7270/Q2R21316
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581560
PNG
(CHEMBL5090501)
Show SMILES Fc1ccn(n1)[C@H]1C[C@@H](C1)c1cc(O[C@H]2C[C@H](C2)n2cccn2)ncn1 |r,wU:14.15,16.20,8.11,wD:6.6,(23.91,-32.68,;24.81,-31.43,;26.35,-31.43,;26.83,-29.97,;25.58,-29.06,;24.34,-29.97,;25.58,-27.52,;26.67,-26.43,;25.58,-25.35,;24.49,-26.43,;25.58,-23.81,;26.92,-23.04,;26.91,-21.49,;28.24,-20.72,;29.58,-21.48,;31.06,-21.07,;31.47,-22.56,;29.98,-22.96,;32.8,-23.32,;32.96,-24.85,;34.47,-25.16,;35.24,-23.83,;34.2,-22.68,;25.58,-20.73,;24.25,-21.5,;24.25,-23.04,)|
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581564
PNG
(CHEMBL5092963)
Show SMILES C1[C@@H](C[C@@H]1n1cccn1)Oc1cc(ncn1)N1CCO[C@H](C1)c1ccccc1 |r,wU:1.10,3.4,wD:20.25,(31.82,-5.44,;30.33,-5.86,;30.73,-7.33,;32.22,-6.93,;33.56,-7.7,;34.96,-7.06,;35.99,-8.2,;35.23,-9.54,;33.72,-9.22,;29,-5.09,;27.67,-5.87,;27.67,-7.42,;26.33,-8.19,;25,-7.42,;25,-5.87,;26.33,-5.1,;26.33,-9.73,;25,-10.48,;24.99,-12.02,;26.32,-12.8,;27.66,-12.03,;27.67,-10.48,;28.99,-12.8,;28.98,-14.34,;30.3,-15.12,;31.64,-14.35,;31.64,-12.81,;30.31,-12.04,)|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581561
PNG
(CHEMBL5075747)
Show SMILES Fc1cnn(c1)[C@H]1C[C@@H](C1)c1cc(O[C@H]2C[C@H](C2)n2cccn2)ncn1 |r,wU:14.15,16.20,8.11,wD:6.6,(65.28,-33.26,;64.37,-32.01,;62.83,-32.01,;62.36,-30.55,;63.59,-29.64,;64.85,-30.55,;63.6,-28.1,;64.68,-27.02,;63.6,-25.94,;62.51,-27.02,;63.6,-24.4,;64.93,-23.62,;64.93,-22.07,;66.26,-21.3,;67.6,-22.06,;69.08,-21.65,;69.48,-23.14,;68,-23.54,;70.82,-23.9,;70.98,-25.43,;72.49,-25.74,;73.25,-24.41,;72.22,-23.27,;63.59,-21.31,;62.27,-22.08,;62.26,-23.63,)|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581562
PNG
(CHEMBL5081977)
Show SMILES Clc1ccn(n1)[C@H]1C[C@@H](C1)c1cc(O[C@H]2C[C@H](C2)n2cccn2)ncn1 |r,wU:14.15,16.20,8.11,wD:6.6,(42.51,-33.26,;43.42,-32.01,;44.96,-32.01,;45.43,-30.55,;44.18,-29.64,;42.94,-30.55,;44.18,-28.1,;45.27,-27.02,;44.18,-25.94,;43.09,-27.02,;44.18,-24.4,;45.52,-23.62,;45.52,-22.07,;46.85,-21.3,;48.18,-22.06,;49.67,-21.65,;50.07,-23.14,;48.59,-23.54,;51.41,-23.9,;51.57,-25.43,;53.08,-25.74,;53.84,-24.41,;52.81,-23.27,;44.18,-21.31,;42.85,-22.08,;42.85,-23.63,)|
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581563
PNG
(CHEMBL5093558)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCCOCC2)cc1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581569
PNG
(CHEMBL5085396)
Show SMILES C1[C@@H](C[C@@H]1c1ncco1)Oc1cc(ncn1)N1CCO[C@H](C1)c1ccccc1 |r,wU:1.10,3.4,wD:20.25,(10.83,-4.86,;9.34,-5.27,;9.74,-6.75,;11.23,-6.35,;12.57,-7.11,;12.73,-8.64,;14.23,-8.95,;15,-7.62,;13.96,-6.48,;8.01,-4.51,;6.67,-5.28,;6.68,-6.83,;5.34,-7.6,;4.01,-6.83,;4.01,-5.29,;5.34,-4.52,;5.34,-9.14,;4.01,-9.9,;4,-11.44,;5.33,-12.21,;6.67,-11.45,;6.68,-9.9,;8,-12.22,;7.98,-13.76,;9.31,-14.54,;10.65,-13.77,;10.65,-12.22,;9.32,-11.45,)|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581567
PNG
(CHEMBL5088572)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1CCOC(C1)c1ccccc1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581566
PNG
(CHEMBL5079831)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1CCOC(C1)C(F)(F)F
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581565
PNG
(CHEMBL5091893)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1CCCCC1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581570
PNG
(CHEMBL5082929)
Show SMILES C1[C@@H](C[C@@H]1c1nnco1)Oc1cc(ncn1)N1CCO[C@H](C1)c1ccccc1 |r,wU:1.10,3.4,wD:20.25,(48.73,-5.5,;47.25,-5.91,;47.65,-7.39,;49.14,-6.99,;50.47,-7.75,;50.64,-9.28,;52.14,-9.59,;52.91,-8.25,;51.87,-7.11,;45.91,-5.14,;44.58,-5.92,;44.59,-7.47,;43.25,-8.24,;41.92,-7.47,;41.92,-5.93,;43.25,-5.16,;43.25,-9.78,;41.91,-10.54,;41.91,-12.07,;43.24,-12.85,;44.58,-12.08,;44.59,-10.54,;45.91,-12.86,;45.89,-14.4,;47.22,-15.17,;48.56,-14.41,;48.56,-12.86,;47.23,-12.09,)|
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581568
PNG
(CHEMBL5091423)
Show SMILES C1[C@@H](C[C@@H]1n1ccnn1)Oc1cc(ncn1)N1CCO[C@H](C1)c1ccccc1 |r,wU:1.10,3.4,wD:20.25,(78.16,-44.31,;76.67,-44.72,;77.07,-46.2,;78.56,-45.79,;79.9,-46.56,;81.3,-45.92,;82.34,-47.06,;81.57,-48.4,;80.07,-48.09,;75.34,-43.95,;74.01,-44.73,;74.01,-46.28,;72.67,-47.05,;71.34,-46.28,;71.34,-44.74,;72.67,-43.97,;72.67,-48.59,;71.34,-49.35,;71.33,-50.88,;72.66,-51.66,;74,-50.89,;74.01,-49.35,;75.33,-51.67,;75.32,-53.21,;76.64,-53.98,;77.98,-53.22,;77.98,-51.67,;76.65,-50.9,)|
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581571
PNG
(CHEMBL5084780)
Show SMILES C1[C@@H](C[C@@H]1n1cccn1)Oc1cc(ncn1)[C@H]1C[C@@H](C1)n1cccn1 |r,wU:1.10,3.4,16.18,wD:18.23,(13.16,-20.32,;11.68,-20.73,;12.08,-22.21,;13.56,-21.8,;14.9,-22.57,;15.06,-24.09,;16.57,-24.41,;17.33,-23.07,;16.3,-21.93,;10.34,-19.96,;9.01,-20.74,;9.01,-22.29,;7.68,-23.06,;6.34,-22.29,;6.34,-20.74,;7.67,-19.97,;7.68,-24.6,;8.76,-25.68,;7.67,-26.77,;6.59,-25.68,;7.67,-28.31,;8.93,-29.21,;8.45,-30.68,;6.91,-30.68,;6.43,-29.21,)|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581572
PNG
(CHEMBL5084384)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCOCC2)cc1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581573
PNG
(CHEMBL5084868)
Show SMILES C1[C@@H](C[C@@H]1c1ccccc1)Oc1cc(ncn1)N1CCO[C@H](C1)c1ccccc1 |r,wU:1.11,3.4,wD:21.26,(60.2,-45.19,;58.72,-45.6,;59.12,-47.08,;60.61,-46.68,;61.94,-47.44,;61.94,-48.98,;63.27,-49.75,;64.61,-48.97,;64.59,-47.42,;63.26,-46.66,;57.38,-44.84,;56.05,-45.61,;56.06,-47.16,;54.72,-47.93,;53.38,-47.16,;53.39,-45.62,;54.72,-44.85,;54.72,-49.47,;53.38,-50.23,;53.38,-51.77,;54.71,-52.54,;56.05,-51.78,;56.05,-50.23,;57.38,-52.55,;57.36,-54.09,;58.69,-54.87,;60.03,-54.1,;60.03,-52.55,;58.7,-51.78,)|
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581574
PNG
(CHEMBL5080503)
Show SMILES CN(C)c1cc(OCCc2ccc(F)cc2)ncn1
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n/an/a 60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581575
PNG
(CHEMBL5077819)
Show SMILES CN(C1CCOC1)c1cc(OCCc2ccc(F)cc2)ncn1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581576
PNG
(CHEMBL5088321)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCCCC2)cc1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581577
PNG
(CHEMBL5087669)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1CCOC2(COC2)C1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581579
PNG
(CHEMBL5094005)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1CCOC(C1)c1ccnn1C
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581578
PNG
(CHEMBL5094213)
Show SMILES Cc1ccnn1CCOc1cc(ncn1)N1CCCCC1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581580
PNG
(CHEMBL5084617)
Show SMILES C1[C@@H](C[C@@H]1n1cccn1)Oc1cc(ncn1)[C@H]1C[C@H](C1)n1cccn1 |r,wU:1.10,3.4,16.18,18.23,(68.68,-5.68,;67.19,-6.09,;67.59,-7.57,;69.08,-7.16,;70.42,-7.93,;70.58,-9.46,;72.09,-9.77,;72.85,-8.43,;71.82,-7.29,;65.86,-5.32,;64.53,-6.1,;64.53,-7.65,;63.19,-8.42,;61.86,-7.65,;61.86,-6.11,;63.19,-5.33,;63.19,-9.96,;64.28,-11.04,;63.19,-12.13,;62.1,-11.04,;63.19,-13.67,;64.44,-14.57,;63.97,-16.04,;62.43,-16.04,;61.95,-14.57,)|
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581576
PNG
(CHEMBL5088321)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCCCC2)cc1
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n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581581
PNG
(CHEMBL5079994)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCCCCC2)cc1
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n/an/a 230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581582
PNG
(CHEMBL5094745)
Show SMILES Cc1ccnn1CCCOc1cc(ncn1)N1C2CC1COC2
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581583
PNG
(CHEMBL5082781)
Show SMILES Fc1ccc(CCOc2cc(ncn2)N2CCCC2)cc1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581584
PNG
(CHEMBL5083459)
Show SMILES Fc1ccc(CCOc2cc(ccn2)N2CCCCC2)cc1
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TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533446
PNG
(CHEMBL4460953)
Show SMILES CC(=O)Nc1ccc(Oc2ncccc2-c2nc3ccncc3s2)cc1
Show InChI InChI=1S/C19H14N4O2S/c1-12(24)22-13-4-6-14(7-5-13)25-18-15(3-2-9-21-18)19-23-16-8-10-20-11-17(16)26-19/h2-11H,1H3,(H,22,24)
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n/an/a 600n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581584
PNG
(CHEMBL5083459)
Show SMILES Fc1ccc(CCOc2cc(ccn2)N2CCCCC2)cc1
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n/an/a 860n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533445
PNG
(CHEMBL4531456)
Show SMILES CC(=O)Nc1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1
Show InChI InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24)
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n/an/a 900n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Large T antigen


(JC polyomavirus)
BDBM50533444
PNG
(CHEMBL4519588)
Show SMILES O(c1ccccc1)c1ncccc1-c1nc2ccncc2s1
Show InChI InChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Large T antigen


(JC polyomavirus)
BDBM50533442
PNG
(CHEMBL4438480)
Show SMILES COc1ccccc1-c1nc2cc(N)ncc2s1
Show InChI InChI=1S/C13H11N3OS/c1-17-10-5-3-2-4-8(10)13-16-9-6-12(14)15-7-11(9)18-13/h2-7H,1H3,(H2,14,15)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533450
PNG
(CHEMBL4517025)
Show SMILES O(c1ccccc1)c1ccccc1-c1nn2cnnc2s1
Show InChI InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H
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n/an/a 4.90E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Large T antigen


(JC polyomavirus)
BDBM50533460
PNG
(CHEMBL4537059)
Show SMILES COc1ccccc1-c1nc2ccncc2s1
Show InChI InChI=1S/C13H10N2OS/c1-16-11-5-3-2-4-9(11)13-15-10-6-7-14-8-12(10)17-13/h2-8H,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533428
PNG
(CHEMBL4521406)
Show SMILES O(c1ccccc1)c1ccncc1-c1nn2cnnc2s1
Show InChI InChI=1S/C14H9N5OS/c1-2-4-10(5-3-1)20-12-6-7-15-8-11(12)13-18-19-9-16-17-14(19)21-13/h1-9H
PDB

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n/an/a 5.50E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533437
PNG
(CHEMBL4452337)
Show SMILES C(CC1CCOCC1)Oc1ccccc1-c1nn2cnnc2s1
Show InChI InChI=1S/C16H18N4O2S/c1-2-4-14(22-10-7-12-5-8-21-9-6-12)13(3-1)15-19-20-11-17-18-16(20)23-15/h1-4,11-12H,5-10H2
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533459
PNG
(CHEMBL4474704)
Show SMILES C(Oc1ccccc1-c1nn2cnnc2s1)C1CCOCC1
Show InChI InChI=1S/C15H16N4O2S/c1-2-4-13(21-9-11-5-7-20-8-6-11)12(3-1)14-18-19-10-16-17-15(19)22-14/h1-4,10-11H,5-9H2
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581585
PNG
(CHEMBL5087234)
Show SMILES Fc1ccc(CCOc2ccc(cn2)-c2cccnc2)cc1
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n/an/a 6.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533440
PNG
(CHEMBL4470227)
Show SMILES C1Cc2cccc(c2O1)-c1nc2ccncc2s1
Show InChI InChI=1S/C14H10N2OS/c1-2-9-5-7-17-13(9)10(3-1)14-16-11-4-6-15-8-12(11)18-14/h1-4,6,8H,5,7H2
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n/an/a 8.70E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533455
PNG
(CHEMBL4562725)
Show SMILES O(c1ccccc1)c1ncccc1-c1nn2cnnc2s1
Show InChI InChI=1S/C14H9N5OS/c1-2-5-10(6-3-1)20-12-11(7-4-8-15-12)13-18-19-9-16-17-14(19)21-13/h1-9H
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n/an/a 8.80E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533427
PNG
(CHEMBL4475150)
Show SMILES CCOc1ccccc1-c1nc2ccncc2s1
Show InChI InChI=1S/C14H12N2OS/c1-2-17-12-6-4-3-5-10(12)14-16-11-7-8-15-9-13(11)18-14/h3-9H,2H2,1H3
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n/an/a 9.10E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533454
PNG
(CHEMBL4443851)
Show SMILES C(CC1CCOCC1)Oc1ccccc1-c1nc2ccncc2s1
Show InChI InChI=1S/C19H20N2O2S/c1-2-4-17(23-12-8-14-6-10-22-11-7-14)15(3-1)19-21-16-5-9-20-13-18(16)24-19/h1-5,9,13-14H,6-8,10-12H2
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n/an/a 9.60E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533439
PNG
(CHEMBL4450465)
Show SMILES O(c1ccccc1)c1ccccc1-c1nc2ccncc2s1
Show InChI InChI=1S/C18H12N2OS/c1-2-6-13(7-3-1)21-16-9-5-4-8-14(16)18-20-15-10-11-19-12-17(15)22-18/h1-12H
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n/an/a 1.05E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533435
PNG
(CHEMBL4459234)
Show SMILES C1Cc2cccc(c2O1)-c1nn2cnnc2s1
Show InChI InChI=1S/C11H8N4OS/c1-2-7-4-5-16-9(7)8(3-1)10-14-15-6-12-13-11(15)17-10/h1-3,6H,4-5H2
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n/an/a 1.35E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533434
PNG
(CHEMBL4442492)
Show SMILES C1COc2c(C1)cccc2-c1nn2cnnc2s1
Show InChI InChI=1S/C12H10N4OS/c1-3-8-4-2-6-17-10(8)9(5-1)11-15-16-7-13-14-12(16)18-11/h1,3,5,7H,2,4,6H2
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n/an/a 1.55E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533430
PNG
(CHEMBL4548906)
Show SMILES CCOc1ccccc1-c1nn2cnnc2s1
Show InChI InChI=1S/C11H10N4OS/c1-2-16-9-6-4-3-5-8(9)10-14-15-7-12-13-11(15)17-10/h3-7H,2H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533451
PNG
(CHEMBL4462771)
Show SMILES COc1ccc(-c2nn3cnnc3s2)c(OC)c1
Show InChI InChI=1S/C11H10N4O2S/c1-16-7-3-4-8(9(5-7)17-2)10-14-15-6-12-13-11(15)18-10/h3-6H,1-2H3
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UniChem
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n/an/a 1.80E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Large T antigen


(JC polyomavirus)
BDBM50533429
PNG
(CHEMBL4462427)
Show SMILES COc1ccccc1-c1nn2cnnc2s1
Show InChI InChI=1S/C10H8N4OS/c1-15-8-5-3-2-4-7(8)9-13-14-6-11-12-10(14)16-9/h2-6H,1H3
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n/an/a 1.94E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for ...


J Med Chem 59: 7138-51 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00486
BindingDB Entry DOI: 10.7270/Q22Z1900
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581586
PNG
(CHEMBL5075688)
Show SMILES Fc1ccc(CCOc2cc(ccn2)-c2cccnc2)cc1
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TBA

Assay Description
Inhibition of ELOVL1 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 1


(Homo sapiens (Human))
BDBM50581585
PNG
(CHEMBL5087234)
Show SMILES Fc1ccc(CCOc2ccc(cn2)-c2cccnc2)cc1
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UniChem
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n/an/a 2.10E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ELOVL1 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00948
BindingDB Entry DOI: 10.7270/Q2FF3X7K
More data for this
Ligand-Target Pair
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