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Compile Data Set for Download or QSAR

Found 268 hits with Last Name = 'cheng' and Initial = 'e'   
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
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC3 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01928
BindingDB Entry DOI: 10.7270/Q2H41WB8
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50028503
PNG
(CHEMBL81717 | Guanidino-Oseltamivir Carboxylicacid)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate a...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50028503
PNG
(CHEMBL81717 | Guanidino-Oseltamivir Carboxylicacid)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50028503
PNG
(CHEMBL81717 | Guanidino-Oseltamivir Carboxylicacid)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate a...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate a...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529805
PNG
(CHEMBL4562671)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(O)(=O)=O |r,c:7|
Show InChI InChI=1S/C14H26N4O5S/c1-4-9(5-2)23-12-7-10(24(20,21)22)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H,20,21,22)/t11-,12+,13+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529805
PNG
(CHEMBL4562671)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(O)(=O)=O |r,c:7|
Show InChI InChI=1S/C14H26N4O5S/c1-4-9(5-2)23-12-7-10(24(20,21)22)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H,20,21,22)/t11-,12+,13+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC1 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01928
BindingDB Entry DOI: 10.7270/Q2H41WB8
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529806
PNG
(CHEMBL4440605)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)S(O)(=O)=O |r,c:7|
Show InChI InChI=1S/C13H24N2O5S/c1-4-9(5-2)20-12-7-10(21(17,18)19)6-11(14)13(12)15-8(3)16/h7,9,11-13H,4-6,14H2,1-3H3,(H,15,16)(H,17,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529806
PNG
(CHEMBL4440605)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)S(O)(=O)=O |r,c:7|
Show InChI InChI=1S/C13H24N2O5S/c1-4-9(5-2)20-12-7-10(21(17,18)19)6-11(14)13(12)15-8(3)16/h7,9,11-13H,4-6,14H2,1-3H3,(H,15,16)(H,17,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448625
PNG
(CHEMBL3127508)
Show SMILES CC(C)(O)Cn1cc(cn1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C22H24N4O4S/c1-22(2,28)14-26-13-18(12-24-26)31(29,30)17-7-5-16(6-8-17)25-21(27)20-10-19(20)15-4-3-9-23-11-15/h3-9,11-13,19-20,28H,10,14H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50028503
PNG
(CHEMBL81717 | Guanidino-Oseltamivir Carboxylicacid)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrat...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529798
PNG
(CHEMBL4521226)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(=O)(=O)OCCCc1ccccc1 |r,c:7|
Show InChI InChI=1S/C23H36N4O5S/c1-4-18(5-2)32-21-15-19(14-20(27-23(24)25)22(21)26-16(3)28)33(29,30)31-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,18,20-22H,4-5,9,12-14H2,1-3H3,(H,26,28)(H4,24,25,27)/t20-,21+,22+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50435350
PNG
(CHEMBL17289)
Show SMILES Clc1ccc(OCCCCCCNC(Nc2ccncc2)=NC#N)cc1 |w:21.22|
Show InChI InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrat...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529798
PNG
(CHEMBL4521226)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(=O)(=O)OCCCc1ccccc1 |r,c:7|
Show InChI InChI=1S/C23H36N4O5S/c1-4-18(5-2)32-21-15-19(14-20(27-23(24)25)22(21)26-16(3)28)33(29,30)31-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,18,20-22H,4-5,9,12-14H2,1-3H3,(H,26,28)(H4,24,25,27)/t20-,21+,22+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529794
PNG
(CHEMBL4547504)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)[S+](O)[O-] |r,c:7|
Show InChI InChI=1S/C14H26N4O4S/c1-4-9(5-2)22-12-7-10(23(20)21)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t11-,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529794
PNG
(CHEMBL4547504)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)[S+](O)[O-] |r,c:7|
Show InChI InChI=1S/C14H26N4O4S/c1-4-9(5-2)22-12-7-10(23(20)21)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t11-,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529801
PNG
(CHEMBL4470276)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(C)(=O)=O |r,c:7|
Show InChI InChI=1S/C15H28N4O4S/c1-5-10(6-2)23-13-8-11(24(4,21)22)7-12(19-15(16)17)14(13)18-9(3)20/h8,10,12-14H,5-7H2,1-4H3,(H,18,20)(H4,16,17,19)/t12-,13+,14+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529801
PNG
(CHEMBL4470276)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(C)(=O)=O |r,c:7|
Show InChI InChI=1S/C15H28N4O4S/c1-5-10(6-2)23-13-8-11(24(4,21)22)7-12(19-15(16)17)14(13)18-9(3)20/h8,10,12-14H,5-7H2,1-4H3,(H,18,20)(H4,16,17,19)/t12-,13+,14+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50438939
PNG
(CHEMBL2420626)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3s2)cc1
Show InChI InChI=1S/C21H14F2N2O3S2/c22-15-8-16(23)10-18(9-15)30(27,28)17-3-1-13(2-4-17)11-25-21(26)19-7-14-5-6-24-12-20(14)29-19/h1-10,12H,11H2,(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM81395
PNG
(APO-866)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)\C=C\c1cccnc1
Show InChI InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50435774
PNG
(CHEMBL2393183 | US11279687, Compound 204)
Show SMILES Nc1ccc(CNC(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2)cn1
Show InChI InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529797
PNG
(CHEMBL4462409)
Show SMILES CCCCOS(=O)(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](C1)NC(N)=N |r,t:8|
Show InChI InChI=1S/C18H34N4O5S/c1-5-8-9-26-28(24,25)14-10-15(22-18(19)20)17(21-12(4)23)16(11-14)27-13(6-2)7-3/h11,13,15-17H,5-10H2,1-4H3,(H,21,23)(H4,19,20,22)/t15-,16+,17+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529797
PNG
(CHEMBL4462409)
Show SMILES CCCCOS(=O)(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](C1)NC(N)=N |r,t:8|
Show InChI InChI=1S/C18H34N4O5S/c1-5-8-9-26-28(24,25)14-10-15(22-18(19)20)17(21-12(4)23)16(11-14)27-13(6-2)7-3/h11,13,15-17H,5-10H2,1-4H3,(H,21,23)(H4,19,20,22)/t15-,16+,17+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448623
PNG
(CHEMBL3127493)
Show SMILES CC(C)n1cc(c(C)n1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C22H24N4O3S/c1-14(2)26-13-21(15(3)25-26)30(28,29)18-8-6-17(7-9-18)24-22(27)20-11-19(20)16-5-4-10-23-12-16/h4-10,12-14,19-20H,11H2,1-3H3,(H,24,27)/t19-,20+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448621
PNG
(CHEMBL3127521)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r|
Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448617
PNG
(CHEMBL3127500)
Show SMILES CS(=O)(=O)c1cccc(c1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C22H20N2O5S2/c1-30(26,27)18-5-2-6-19(12-18)31(28,29)17-9-7-16(8-10-17)24-22(25)21-13-20(21)15-4-3-11-23-14-15/h2-12,14,20-21H,13H2,1H3,(H,24,25)/t20-,21+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448632
PNG
(CHEMBL3127497)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)[C@@H]1C[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C25H31N3O2/c29-24(23-17-22(23)21-10-6-13-26-18-21)27-14-5-4-7-19-11-15-28(16-12-19)25(30)20-8-2-1-3-9-20/h1-3,6,8-10,13,18-19,22-23H,4-5,7,11-12,14-17H2,(H,27,29)/t22-,23+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
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TBA

Assay Description
Inhibition of HDAC2 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01928
BindingDB Entry DOI: 10.7270/Q2H41WB8
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50060820
PNG
(CHEMBL3394727)
Show SMILES CN=S(=O)(c1ccccc1)c1ccc(CNC(=O)c2cc3ccncc3o2)cc1
Show InChI InChI=1S/C22H19N3O3S/c1-23-29(27,18-5-3-2-4-6-18)19-9-7-16(8-10-19)14-25-22(26)20-13-17-11-12-24-15-21(17)28-20/h2-13,15H,14H2,1H3,(H,25,26)
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Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448612
PNG
(CHEMBL3127510)
Show SMILES CC(C)n1cc(cn1)S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C21H22N4O3S/c1-14(2)25-13-18(12-23-25)29(27,28)17-7-5-16(6-8-17)24-21(26)20-10-19(20)15-4-3-9-22-11-15/h3-9,11-14,19-20H,10H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448614
PNG
(CHEMBL3127507)
Show SMILES CCCn1cc(cn1)S(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C21H22N4O3S/c1-2-10-25-14-18(13-23-25)29(27,28)17-7-5-16(6-8-17)24-21(26)20-11-19(20)15-4-3-9-22-12-15/h3-9,12-14,19-20H,2,10-11H2,1H3,(H,24,26)/t19-,20+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448611
PNG
(CHEMBL3127494)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1cnn(c1)C1CCOCC1)[C@@H]1C[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C23H24N4O4S/c28-23(22-12-21(22)16-2-1-9-24-13-16)26-17-3-5-19(6-4-17)32(29,30)20-14-25-27(15-20)18-7-10-31-11-8-18/h1-6,9,13-15,18,21-22H,7-8,10-12H2,(H,26,28)/t21-,22+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50060764
PNG
(CHEMBL3394740 | US9458172, 45)
Show SMILES CC(C)n1cc(cn1)S(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3s2)nc1
Show InChI InChI=1S/C20H19N5O3S2/c1-13(2)25-12-17(10-24-25)30(27,28)16-4-3-15(22-9-16)8-23-20(26)18-7-14-5-6-21-11-19(14)29-18/h3-7,9-13H,8H2,1-2H3,(H,23,26)
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n/an/a 7n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448615
PNG
(CHEMBL3127506)
Show SMILES CCCn1cc(cn1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C21H22N4O3S/c1-2-10-25-14-18(13-23-25)29(27,28)17-7-5-16(6-8-17)24-21(26)20-11-19(20)15-4-3-9-22-12-15/h3-9,12-14,19-20H,2,10-11H2,1H3,(H,24,26)/t19-,20+/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448631
PNG
(CHEMBL3127498)
Show SMILES Clc1ccc(OCCCCCCNC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C21H25ClN2O2/c22-17-7-9-18(10-8-17)26-13-4-2-1-3-12-24-21(25)20-14-19(20)16-6-5-11-23-15-16/h5-11,15,19-20H,1-4,12-14H2,(H,24,25)/t19-,20+/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50413053
PNG
(CHEMBL4172062)
Show SMILES CCCCCCCC(=O)\N=C(/N)N[C@H]1CC(=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O)C(O)=O |r,c:15|
Show InChI InChI=1S/C23H40N4O5/c1-5-8-9-10-11-12-20(29)27-23(24)26-18-13-16(22(30)31)14-19(21(18)25-15(4)28)32-17(6-2)7-3/h14,17-19,21H,5-13H2,1-4H3,(H,25,28)(H,30,31)(H3,24,26,27,29)/t18-,19+,21+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate a...

Eur J Med Chem 154: 314-323 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.030
BindingDB Entry DOI: 10.7270/Q2MC92JD
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50060763
PNG
(CHEMBL3394741 | US9458172, 61)
Show SMILES CCCn1cc(cn1)S(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3o2)nc1
Show InChI InChI=1S/C20H19N5O4S/c1-2-7-25-13-17(11-24-25)30(27,28)16-4-3-15(22-10-16)9-23-20(26)18-8-14-5-6-21-12-19(14)29-18/h3-6,8,10-13H,2,7,9H2,1H3,(H,23,26)
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50060823
PNG
(CHEMBL3394724)
Show SMILES CC(C)CN1CCC(CC1)[S+]([O-])c1ccc(CNC(=O)c2cc3ccncc3o2)cc1
Show InChI InChI=1S/C24H29N3O3S/c1-17(2)16-27-11-8-21(9-12-27)31(29)20-5-3-18(4-6-20)14-26-24(28)22-13-19-7-10-25-15-23(19)30-22/h3-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-2H3,(H,26,28)
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448619
PNG
(CHEMBL3127525)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)N1CC2CCC(C1)O2)[C@@H]1C[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C21H23N3O4S/c25-21(20-10-19(20)14-2-1-9-22-11-14)23-15-3-7-18(8-4-15)29(26,27)24-12-16-5-6-17(13-24)28-16/h1-4,7-9,11,16-17,19-20H,5-6,10,12-13H2,(H,23,25)/t16?,17?,19-,20+/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448627
PNG
(CHEMBL3127504)
Show SMILES CCn1cc(cn1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C20H20N4O3S/c1-2-24-13-17(12-22-24)28(26,27)16-7-5-15(6-8-16)23-20(25)19-10-18(19)14-4-3-9-21-11-14/h3-9,11-13,18-19H,2,10H2,1H3,(H,23,25)/t18-,19+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50448616
PNG
(CHEMBL3127501)
Show SMILES FC(F)(F)Oc1cccc(c1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1 |r|
Show InChI InChI=1S/C22H17F3N2O4S/c23-22(24,25)31-16-4-1-5-18(11-16)32(29,30)17-8-6-15(7-9-17)27-21(28)20-12-19(20)14-3-2-10-26-13-14/h1-11,13,19-20H,12H2,(H,27,28)/t19-,20+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...

J Med Chem 57: 770-92 (2014)


Article DOI: 10.1021/jm4015108
BindingDB Entry DOI: 10.7270/Q2BC412B
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529802
PNG
(CHEMBL4536771)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(=O)(=O)CCc1ccncc1 |r,c:7|
Show InChI InChI=1S/C21H33N5O4S/c1-4-16(5-2)30-19-13-17(12-18(26-21(22)23)20(19)25-14(3)27)31(28,29)11-8-15-6-9-24-10-7-15/h6-7,9-10,13,16,18-20H,4-5,8,11-12H2,1-3H3,(H,25,27)(H4,22,23,26)/t18-,19+,20+/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50529802
PNG
(CHEMBL4536771)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](NC(N)=N)[C@H]1NC(C)=O)S(=O)(=O)CCc1ccncc1 |r,c:7|
Show InChI InChI=1S/C21H33N5O4S/c1-4-16(5-2)30-19-13-17(12-18(26-21(22)23)20(19)25-14(3)27)31(28,29)11-8-15-6-9-24-10-7-15/h6-7,9-10,13,16,18-20H,4-5,8,11-12H2,1-3H3,(H,25,27)(H4,22,23,26)/t18-,19+,20+/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate...

Eur J Med Chem 163: 710-721 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.027
BindingDB Entry DOI: 10.7270/Q2XG9VMN
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50048864
PNG
(CHEMBL3310505)
Show SMILES [H][C@@]12CC(=O)N[C@H](C(C)C)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O2 |r,t:20|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC8 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01928
BindingDB Entry DOI: 10.7270/Q2H41WB8
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))		BDBM50060769
PNG
(CHEMBL3394736)
Show SMILES [O-][S+](c1ccc(CNC(=O)c2cc3ccncc3o2)nc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C20H13F2N3O3S/c21-13-6-14(22)8-17(7-13)29(27)16-2-1-15(24-10-16)9-25-20(26)18-5-12-3-4-23-11-19(12)28-18/h1-8,10-11H,9H2,(H,25,26)
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n/an/a 10n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 25: 529-41 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.026
BindingDB Entry DOI: 10.7270/Q2736SK7
More data for this
Ligand-Target Pair
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