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PubMed code 22206487

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363378
PNG
(CHEMBL1945729)
Show SMILES CNc1c(Cl)c(N)c2N(C)C(=O)c3cc(nc1c23)C(N)=O
Show InChI InChI=1S/C13H12ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3,17H,15H2,1-2H3,(H2,16,20)
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n/an/a 4.10n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363366
PNG
(CHEMBL1945406)
Show SMILES CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O
Show InChI InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
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n/an/a 61n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363373
PNG
(CHEMBL1945627)
Show SMILES COC(=O)c1cc(nc2cc(N)c(N)c(Cl)c12)C(N)=O
Show InChI InChI=1S/C12H11ClN4O3/c1-20-12(19)4-2-7(11(16)18)17-6-3-5(14)10(15)9(13)8(4)6/h2-3H,14-15H2,1H3,(H2,16,18)
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n/an/a 150n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363372
PNG
(CHEMBL1945626)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(Cl)c(N)c(N)cc2n1
Show InChI InChI=1S/C13H12ClN3O4/c1-20-12(18)5-3-8(13(19)21-2)17-7-4-6(15)11(16)10(14)9(5)7/h3-4H,15-16H2,1-2H3
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n/an/a 240n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363369
PNG
(CHEMBL1945620)
Show SMILES COC(=O)c1cc(nc2cc(N)cc(Cl)c12)C(N)=O
Show InChI InChI=1S/C12H10ClN3O3/c1-19-12(18)6-4-9(11(15)17)16-8-3-5(14)2-7(13)10(6)8/h2-4H,14H2,1H3,(H2,15,17)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363370
PNG
(CHEMBL1945624)
Show SMILES NC(=O)c1cc(C(N)=O)c2cc(I)c(N)cc2n1
Show InChI InChI=1S/C11H9IN4O2/c12-6-1-4-5(10(14)17)2-9(11(15)18)16-8(4)3-7(6)13/h1-3H,13H2,(H2,14,17)(H2,15,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363365
PNG
(CHEMBL1945623)
Show SMILES COC(=O)c1cc(nc2cc(cc(Cl)c12)N(C)C)C(N)=O
Show InChI InChI=1S/C14H14ClN3O3/c1-18(2)7-4-9(15)12-8(14(20)21-3)6-11(13(16)19)17-10(12)5-7/h4-6H,1-3H3,(H2,16,19)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363371
PNG
(CHEMBL1945625)
Show SMILES COC(=O)c1cc(nc2cc(N)c(I)cc12)C(N)=O
Show InChI InChI=1S/C12H10IN3O3/c1-19-12(18)6-3-10(11(15)17)16-9-4-8(14)7(13)2-5(6)9/h2-4H,14H2,1H3,(H2,15,17)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363367
PNG
(CHEMBL1945407)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N)cc2n1
Show InChI InChI=1S/C13H11ClN2O4/c1-19-12(17)7-5-10(13(18)20-2)16-9-4-6(15)3-8(14)11(7)9/h3-5H,15H2,1-2H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363364
PNG
(CHEMBL1944648)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(cc2n1)N(C)C
Show InChI InChI=1S/C15H15ClN2O4/c1-18(2)8-5-10(16)13-9(14(19)21-3)7-12(15(20)22-4)17-11(13)6-8/h5-7H,1-4H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363368
PNG
(CHEMBL1945619)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N)c(Cl)c2n1
Show InChI InChI=1S/C13H10Cl2N2O4/c1-20-12(18)5-3-8(13(19)21-2)17-11-9(5)6(14)4-7(16)10(11)15/h3-4H,16H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363375
PNG
(CHEMBL1945629)
Show SMILES CN1C(=O)c2cc(nc3c(Cl)cc(Cl)c1c23)C(N)=O
Show InChI InChI=1S/C12H7Cl2N3O2/c1-17-10-6(14)3-5(13)9-8(10)4(12(17)19)2-7(16-9)11(15)18/h2-3H,1H3,(H2,15,18)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363376
PNG
(CHEMBL1945630)
Show SMILES CN1C(=O)c2cc(nc3c(Cl)cc(Cl)c1c23)C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H13Cl2N3O2/c1-24-17-13(21)8-12(20)16-15(17)11(19(24)26)7-14(23-16)18(25)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,22,25)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363363
PNG
(CHEMBL1945622)
Show SMILES COC(=O)c1cc(nc2cc(NC(C)=O)cc(Cl)c12)C(N)=O
Show InChI InChI=1S/C14H12ClN3O4/c1-6(19)17-7-3-9(15)12-8(14(21)22-2)5-11(13(16)20)18-10(12)4-7/h3-5H,1-2H3,(H2,16,20)(H,17,19)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363374
PNG
(CHEMBL1945628)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2n1
Show InChI InChI=1S/C13H10Cl2N2O4/c1-20-12(18)5-3-8(13(19)21-2)17-11-7(15)4-6(14)10(16)9(5)11/h3-4H,16H2,1-2H3
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n/an/a 2.21E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363377
PNG
(CHEMBL1945727)
Show SMILES CN(C)C(=O)c1cc2C(=O)N(C)c3c(Cl)cc(Cl)c(n1)c23
Show InChI InChI=1S/C14H11Cl2N3O2/c1-18(2)14(21)9-4-6-10-11(17-9)7(15)5-8(16)12(10)19(3)13(6)20/h4-5H,1-3H3
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n/an/a 2.52E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))		BDBM50363362
PNG
(CHEMBL1945621)
Show SMILES COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(NC(C)=O)cc2n1
Show InChI InChI=1S/C15H13ClN2O5/c1-7(19)17-8-4-10(16)13-9(14(20)22-2)6-12(15(21)23-3)18-11(13)5-8/h4-6H,1-3H3,(H,17,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human quinone reductase 2 using NMeH as substrate by MTT assay

J Med Chem 55: 367-77 (2012)


Article DOI: 10.1021/jm201251c
BindingDB Entry DOI: 10.7270/Q228083N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%