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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'pullen' and Initial = 'n'   
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
Pantetheinase


(Homo sapiens (Human))		BDBM50585537
PNG
(CHEMBL5084938)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1
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n/an/a 0.0400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480924
PNG
(US10906888, Example 138)
Show SMILES O=C(N1CC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-13-19(14-26)4-8-28-9-5-19)15-10-23-18(24-11-15)25-20(2-1-3-20)16-12-21-6-7-22-16/h6-7,10-12H,1-5,8-9,13-14H2,(H,23,24,25)
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TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480965
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-13-21-6-7-22-16)25-18-23-11-15(12-24-18)17(27)26-8-3-20(14-26)4-9-28-10-5-20/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H,23,24,25)
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n/an/a 0.0600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480929
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrimidin-5-y...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1
Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-11-21-14-22-12-16)25-18-23-9-15(10-24-18)17(27)26-6-3-20(13-26)4-7-28-8-5-20/h9-12,14H,3-8,13H2,1-2H3,(H,23,24,25)
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480956
PNG
(US10906888, Example 173)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cncnc2)nc1
Show InChI InChI=1S/C21H26N6O2/c28-18(27-7-4-20(14-27)5-8-29-9-6-20)16-10-24-19(25-11-16)26-21(2-1-3-21)17-12-22-15-23-13-17/h10-13,15H,1-9,14H2,(H,24,25,26)
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n/an/a 0.120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480931
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM480971
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480918
PNG
(US10906888, Example 132)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cnccn2)nc1
Show InChI InChI=1S/C20H24N6O3/c27-17(26-6-1-19(12-26)2-7-28-8-3-19)15-9-23-18(24-10-15)25-20(13-29-14-20)16-11-21-4-5-22-16/h4-5,9-11H,1-3,6-8,12-14H2,(H,23,24,25)
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
MMDB

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n/an/a 0.410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480919
PNG
(US10906888, Example 133)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O3/c27-17(26-4-1-19(11-26)2-5-28-6-3-19)15-7-23-18(24-8-15)25-20(12-29-13-20)16-9-21-14-22-10-16/h7-10,14H,1-6,11-13H2,(H,23,24,25)
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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480931
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480933
PNG
(US10906888, Example 147)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C18H22N6O2/c1-13(15-10-19-4-5-20-15)23-17-21-8-14(9-22-17)16(25)24-11-18(12-24)2-6-26-7-3-18/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3,(H,21,22,23)/t13-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480934
PNG
(US10906888, Example 149)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(15-8-20-13-21-9-15)24-18-22-10-16(11-23-18)17(26)25-5-2-19(12-25)3-6-27-7-4-19/h8-11,13-14H,2-7,12H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.680n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
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n/an/a 0.880n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480931
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM480783
PNG
(US10906888, Example 1)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C19H23N5O2/c25-17(24-7-3-19(14-24)4-8-26-9-5-19)16-12-22-18(23-13-16)21-11-15-2-1-6-20-10-15/h1-2,6,10,12-13H,3-5,7-9,11,14H2,(H,21,22,23)
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480932
PNG
(US10906888, Example 146)
Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480921
PNG
(US10906888, Example 135)
Show SMILES O=C(N1CC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C17H20N6O2/c24-15(23-11-17(12-23)1-5-25-6-2-17)13-7-20-16(21-8-13)22-10-14-9-18-3-4-19-14/h3-4,7-9H,1-2,5-6,10-12H2,(H,20,21,22)
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
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n/an/a 4.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395107
PNG
(3-({2-[(pyridin-3- ylmethyl)amino] pyrimidin-5- yl...)
Show SMILES O=C(c1cnc(NCc2cccnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C18H13N5O/c19-8-13-3-1-5-15(7-13)17(24)16-11-22-18(23-12-16)21-10-14-4-2-6-20-9-14/h1-7,9,11-12H,10H2,(H,21,22,23)
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n/an/a 4.40n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
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Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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n/an/a 6.90n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM480968
PNG
(US10906888, Example 185)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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n/an/a 9n/an/an/an/an/an/a


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Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM480978
PNG
(US10906888, Example 195 | US10906888, Example 196 ...)
Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)
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Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Mus musculus)		BDBM480973
PNG
(US10906888, Example 190)
Show SMILES O=C(N1CCCCC1)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C17H20N6O/c24-15(23-6-2-1-3-7-23)13-8-20-16(21-9-13)22-17(4-5-17)14-10-18-12-19-11-14/h8-12H,1-7H2,(H,20,21,22)
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Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM50585535
PNG
(CHEMBL5086259)
Show SMILES CS(=O)(=O)[C@@H]1CCCN(C1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1 |r|
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Vanin 1


(Rattus norvegicus)		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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n/an/a 12n/an/an/an/an/an/a


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Assay Description
Inhibition of Wistar han rat serum vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480973
PNG
(US10906888, Example 190)
Show SMILES O=C(N1CCCCC1)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C17H20N6O/c24-15(23-6-2-1-3-7-23)13-8-20-16(21-9-13)22-17(4-5-17)14-10-18-12-19-11-14/h8-12H,1-7H2,(H,20,21,22)
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Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
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Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480973
PNG
(US10906888, Example 190)
Show SMILES O=C(N1CCCCC1)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C17H20N6O/c24-15(23-6-2-1-3-7-23)13-8-20-16(21-9-13)22-17(4-5-17)14-10-18-12-19-11-14/h8-12H,1-7H2,(H,20,21,22)
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395054
PNG
(3-({2-[(1- phenylcyclopropyl) amino]pyrimidin- 5- ...)
Show SMILES O=C(c1cccc(c1)C#N)c1cnc(NC2(CC2)c2ccccc2)nc1
Show InChI InChI=1S/C21H16N4O/c22-12-15-5-4-6-16(11-15)19(26)17-13-23-20(24-14-17)25-21(9-10-21)18-7-2-1-3-8-18/h1-8,11,13-14H,9-10H2,(H,23,24,25)
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n/an/a 22n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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n/an/a 25n/an/an/an/an/an/a


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Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480990
PNG
(US10906888, Example 150)
Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(15-8-20-13-21-9-15)24-18-22-10-16(11-23-18)17(26)25-5-2-19(12-25)3-6-27-7-4-19/h8-11,13-14H,2-7,12H2,1H3,(H,22,23,24)/t14-/m1/s1
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395109
PNG
(3-({2-[(pyrimidin- 5- ylmethyl)amino] pyrimidin-5-...)
Show SMILES O=C(c1cnc(NCc2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C17H12N6O/c18-5-12-2-1-3-14(4-12)16(24)15-9-22-17(23-10-15)21-8-13-6-19-11-20-7-13/h1-4,6-7,9-11H,8H2,(H,21,22,23)
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Biotinidase


(Homo sapiens)		BDBM480933
PNG
(US10906888, Example 147)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C18H22N6O2/c1-13(15-10-19-4-5-20-15)23-17-21-8-14(9-22-17)16(25)24-11-18(12-24)2-6-26-7-3-18/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3,(H,21,22,23)/t13-/m0/s1
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Assay Description
Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate prei...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480978
PNG
(US10906888, Example 195 | US10906888, Example 196 ...)
Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)
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n/an/a 45n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells at 10 uM by 1H NMR analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM394657
PNG
((3-methylphenyl){2-[(pyridin-3-ylmethyl)amino]pyri...)
Show SMILES Cc1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H16N4O/c1-13-4-2-6-15(8-13)17(23)16-11-21-18(22-12-16)20-10-14-5-3-7-19-9-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)
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n/an/a 52n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM50585533
PNG
(CHEMBL5094835)
Show SMILES O=C(N1CCC[C@H](C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 |r|
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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Assay Description
Inhibition of mouse plasma vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394679
PNG
(US10308615, Example 34 | phenyl{2- [(pyridin-3- yl...)
Show SMILES O=C(c1ccccc1)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C17H14N4O/c22-16(14-6-2-1-3-7-14)15-11-20-17(21-12-15)19-10-13-5-4-8-18-9-13/h1-9,11-12H,10H2,(H,19,20,21)
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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394672
PNG
(3-{[2- (benzylamino) pyrimidin-5- yl]carbonyl} ben...)
Show SMILES O=C(c1cccc(c1)C#N)c1cnc(NCc2ccccc2)nc1
Show InChI InChI=1S/C19H14N4O/c20-10-15-7-4-8-16(9-15)18(24)17-12-22-19(23-13-17)21-11-14-5-2-1-3-6-14/h1-9,12-13H,11H2,(H,21,22,23)
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n/an/a 80n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM480928
PNG
(8-oxa-2-azaspiro[4.5]dec l{2-[(pyrazin-2-ylmethyl)...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
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n/an/a>100n/an/an/an/an/an/a


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Assay Description
Inhibition of hERG

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480973
PNG
(US10906888, Example 190)
Show SMILES O=C(N1CCCCC1)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C17H20N6O/c24-15(23-6-2-1-3-7-23)13-8-20-16(21-9-13)22-17(4-5-17)14-10-18-12-19-11-14/h8-12H,1-7H2,(H,20,21,22)
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n/an/a 115n/an/an/an/an/an/a


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Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells at 10 uM by 1H NMR analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480981
PNG
(US10906888, Example 198 | US10906888, Example 199 ...)
Show SMILES CS(=O)(=O)C1CCCN(C1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O3S/c1-28(26,27)15-3-2-6-24(11-15)16(25)13-7-21-17(22-8-13)23-18(4-5-18)14-9-19-12-20-10-14/h7-10,12,15H,2-6,11H2,1H3,(H,21,22,23)
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Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells at 10 uM by 1H NMR analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395089
PNG
(US10308615, Example 100 | {2-[(pyridin-3- ylmethyl...)
Show SMILES O=C(c1cccs1)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C15H12N4OS/c20-14(13-4-2-6-21-13)12-9-18-15(19-10-12)17-8-11-3-1-5-16-7-11/h1-7,9-10H,8H2,(H,17,18,19)
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n/an/a 160n/an/an/an/an/an/a


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Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480981
PNG
(US10906888, Example 198 | US10906888, Example 199 ...)
Show SMILES CS(=O)(=O)C1CCCN(C1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O3S/c1-28(26,27)15-3-2-6-24(11-15)16(25)13-7-21-17(22-8-13)23-18(4-5-18)14-9-19-12-20-10-14/h7-10,12,15H,2-6,11H2,1H3,(H,21,22,23)
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Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Biotinidase


(Homo sapiens)		BDBM480971
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)
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n/an/a 1.02E+3n/an/an/an/an/an/a


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Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate prei...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM50585536
PNG
(CHEMBL5094218)
Show SMILES CS(=O)(=O)[C@H]1CCCN(C1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1 |r|
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n/an/a 1.10E+3n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
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