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Compile Data Set for Download or QSAR

Found 307 hits of ic50 data for polymerid = 5286   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112200
PNG
(CHEMBL300056 | N-(2-(2-iodo-5-methoxy-1-methyl-1H-...)
Show SMILES COc1ccc2n(C)c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H17IN2O2/c1-9(18)16-7-6-11-12-8-10(19-3)4-5-13(12)17(2)14(11)15/h4-5,8H,6-7H2,1-3H3,(H,16,18)
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n/an/a 0.0891n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112208
PNG
(CHEMBL300728 | N-(2-(2-iodo-5-methoxy-1-methyl-4-n...)
Show SMILES COc1ccc2n(C)c(I)c(CCNC(C)=O)c2c1[N+]([O-])=O
Show InChI InChI=1S/C14H16IN3O4/c1-8(19)16-7-6-9-12-10(17(2)14(9)15)4-5-11(22-3)13(12)18(20)21/h4-5H,6-7H2,1-3H3,(H,16,19)
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n/an/a 0.129n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112203
PNG
(CHEMBL52559 | N-(2-(2-iodo-5-methoxy-4-nitro-1H-in...)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+]([O-])=O
Show InChI InChI=1S/C13H14IN3O4/c1-7(18)15-6-5-8-11-9(16-13(8)14)3-4-10(21-2)12(11)17(19)20/h3-4,16H,5-6H2,1-2H3,(H,15,18)
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n/an/a 0.200n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413646
PNG
(CHEMBL511675)
Show SMILES COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)
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n/an/a 0.302n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112201
PNG
(CHEMBL53622 | N-(2-(5-methoxy-1-methyl-4-nitro-1H-...)
Show SMILES COc1ccc2n(C)cc(CCNC(C)=O)c2c1[N+]([O-])=O
Show InChI InChI=1S/C14H17N3O4/c1-9(18)15-7-6-10-8-16(2)11-4-5-12(21-3)14(13(10)11)17(19)20/h4-5,8H,6-7H2,1-3H3,(H,15,18)
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n/an/a 0.309n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342769
PNG
(CHEMBL1770214 | N-[2-(7-methoxycarbonylamino-napht...)
Show SMILES COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C16H18N2O3/c1-11(19)17-9-8-13-5-3-4-12-6-7-14(10-15(12)13)18-16(20)21-2/h3-7,10H,8-9H2,1-2H3,(H,17,19)(H,18,20)
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n/an/a 0.390n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112206
PNG
(CHEMBL300195 | N-(2-(5-methoxy-4-nitro-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N3O4/c1-8(17)14-6-5-9-7-15-10-3-4-11(20-2)13(12(9)10)16(18)19/h3-4,7,15H,5-6H2,1-2H3,(H,14,17)
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n/an/a 1.20n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50260394
PNG
(5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...)
Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)
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n/an/a 2.70n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50066960
PNG
(CHEMBL33700 | N-(2-(5-methoxy-1-methyl-1H-indol-3-...)
Show SMILES COc1ccc2n(C)cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H18N2O2/c1-10(17)15-7-6-11-9-16(2)14-5-4-12(18-3)8-13(11)14/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)
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n/an/a 2.82n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413645
PNG
(CHEMBL457126)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O
Show InChI InChI=1S/C16H20N2O4/c1-4-22-16(20)15-12(7-8-17-10(2)19)13-9-11(21-3)5-6-14(13)18-15/h5-6,9,18H,4,7-8H2,1-3H3,(H,17,19)
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n/an/a 3.02n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
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
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342774
PNG
(CHEMBL1738752 | N-[2-(7-methylsulfamoyl-naphth-1-y...)
Show SMILES CNS(=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H18N2O3S/c1-11(18)17-9-8-13-5-3-4-12-6-7-14(10-15(12)13)21(19,20)16-2/h3-7,10,16H,8-9H2,1-2H3,(H,17,18)
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n/an/a 4.90n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50317140
PNG
(5-(2-(diethylamino)ethylamino)-7-hydroxy-8,9-dimet...)
Show SMILES CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(O)c(OC)c(OC)cc31
Show InChI InChI=1S/C22H26N4O4/c1-5-25(6-2)10-9-23-13-7-8-14-19-17(13)20(27)18-15(26(19)12-24-14)11-16(29-3)22(30-4)21(18)28/h7-8,11-12,23,28H,5-6,9-10H2,1-4H3
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n/an/a 6n/an/an/an/an/an/a



the University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


Bioorg Med Chem Lett 20: 2832-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.051
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413650
PNG
(CHEMBL465378)
Show SMILES Oc1ccc2cccc(CCNC(=O)CC=C)c2c1
Show InChI InChI=1S/C16H17NO2/c1-2-4-16(19)17-10-9-13-6-3-5-12-7-8-14(18)11-15(12)13/h2-3,5-8,11,18H,1,4,9-10H2,(H,17,19)
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n/an/a 7.76n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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n/an/a 7.80n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human low affinity melatonin (MT3) site of quinone reductase 2


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50008356
PNG
(5-(2-(diethylamino)ethylamino)-8-methoxy-1-methyl-...)
Show SMILES CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(OC)ccc31
Show InChI InChI=1S/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3
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n/an/a 9n/an/an/an/an/an/a



the University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


Bioorg Med Chem Lett 20: 2832-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.051
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342775
PNG
(CHEMBL457992 | N-(2-(7-(N-methylsulfamoyl)naphthal...)
Show SMILES CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
Show InChI InChI=1S/C18H18N2O4S/c1-19-25(22,23)15-8-7-13-4-2-5-14(16(13)12-15)9-10-20-18(21)17-6-3-11-24-17/h2-8,11-12,19H,9-10H2,1H3,(H,20,21)
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n/an/a 9.10n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342775
PNG
(CHEMBL457992 | N-(2-(7-(N-methylsulfamoyl)naphthal...)
Show SMILES CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
Show InChI InChI=1S/C18H18N2O4S/c1-19-25(22,23)15-8-7-13-4-2-5-14(16(13)12-15)9-10-20-18(21)17-6-3-11-24-17/h2-8,11-12,19H,9-10H2,1H3,(H,20,21)
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n/an/a 9.12n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50260410
PNG
(CHEMBL493424 | N-(2-(5-Methoxycarbonylamino-benzo[...)
Show SMILES COC(=O)Nc1ccc2occ(CCNC(=O)CC=C)c2c1
Show InChI InChI=1S/C16H18N2O4/c1-3-4-15(19)17-8-7-11-10-22-14-6-5-12(9-13(11)14)18-16(20)21-2/h3,5-6,9-10H,1,4,7-8H2,2H3,(H,17,19)(H,18,20)
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n/an/a 11.0n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413654
PNG
(CHEMBL457541)
Show SMILES Oc1ccc2cccc(CCNC(=O)c3ccco3)c2c1
Show InChI InChI=1S/C17H15NO3/c19-14-7-6-12-3-1-4-13(15(12)11-14)8-9-18-17(20)16-5-2-10-21-16/h1-7,10-11,19H,8-9H2,(H,18,20)
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n/an/a 11.0n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413640
PNG
(CHEMBL455339)
Show SMILES CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1
Show InChI InChI=1S/C15H16N2O2/c1-10(18)17-9-13-5-3-4-11-6-7-12(8-14(11)13)15(19)16-2/h3-8H,9H2,1-2H3,(H,16,19)(H,17,18)
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n/an/a 12.0n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354527
PNG
(CHEMBL1836819)
Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c13
Show InChI InChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413643
PNG
(CHEMBL495399)
Show SMILES COC(=O)c1ccc2occ(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H15NO4/c1-9(16)15-6-5-11-8-19-13-4-3-10(7-12(11)13)14(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
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n/an/a 14.1n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413652
PNG
(CHEMBL457539)
Show SMILES COc1ccc2cccc(CCN3CCOC3=O)c2c1
Show InChI InChI=1S/C16H17NO3/c1-19-14-6-5-12-3-2-4-13(15(12)11-14)7-8-17-9-10-20-16(17)18/h2-6,11H,7-10H2,1H3
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n/an/a 14.1n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50150962
PNG
(CHEMBL3770366)
Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)13-3-1-11(2-4-13)15-9-10-16(23-15)12-5-7-14(8-6-12)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
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n/an/a 15n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50150963
PNG
(CHEMBL3770674)
Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
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n/an/a 15n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413644
PNG
(CHEMBL446329)
Show SMILES COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H16N2O4/c1-9(17)15-6-5-10-8-20-13-4-3-11(7-12(10)13)16-14(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
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n/an/a 15.8n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50008344
PNG
(5-(2-(diethylamino)ethylamino)-8-hydroxy-1-methyl-...)
Show SMILES CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3
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n/an/a 16n/an/an/an/an/an/a



the University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


Bioorg Med Chem Lett 20: 2832-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.051
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50317138
PNG
(5-(2-(diethylamino)ethylamino)-7,10-dimethoxy-6H-i...)
Show SMILES CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(OC)ccc(OC)c31
Show InChI InChI=1S/C22H26N4O3/c1-5-25(6-2)12-11-23-14-7-8-15-20-18(14)22(27)19-16(28-3)9-10-17(29-4)21(19)26(20)13-24-15/h7-10,13,23H,5-6,11-12H2,1-4H3
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n/an/a 17n/an/an/an/an/an/a



the University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


Bioorg Med Chem Lett 20: 2832-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.051
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342770
PNG
(CHEMBL456727 | N-(2-(7-(methylthio)naphthalen-1-yl...)
Show SMILES CSc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NOS/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 18n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50260398
PNG
(CHEMBL494566 | N-(2-(5-Methoxycarbonyl-benzo[b]fur...)
Show SMILES COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
Show InChI InChI=1S/C18H21NO4/c1-22-18(21)13-6-7-16-15(10-13)14(11-23-16)8-9-19-17(20)12-4-2-3-5-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,19,20)
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n/an/a 18.2n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342770
PNG
(CHEMBL456727 | N-(2-(7-(methylthio)naphthalen-1-yl...)
Show SMILES CSc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NOS/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 18.2n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342772
PNG
(CHEMBL458209 | N-(2-(7-(methylsulfonyl)naphthalen-...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C15H17NO3S/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(10-15(12)13)20(2,18)19/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 20.9n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342772
PNG
(CHEMBL458209 | N-(2-(7-(methylsulfonyl)naphthalen-...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C15H17NO3S/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(10-15(12)13)20(2,18)19/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 21n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50260407
PNG
(CHEMBL521826 | N-(2-(5-Methoxycarbonylamino-benzo[...)
Show SMILES COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1
Show InChI InChI=1S/C16H20N2O4/c1-10(2)15(19)17-7-6-11-9-22-14-5-4-12(8-13(11)14)18-16(20)21-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,19)(H,18,20)
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n/an/a 22.9n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413639
PNG
(CHEMBL456691)
Show SMILES COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1
Show InChI InChI=1S/C17H18N2O3/c1-22-17(21)19-14-8-7-11-3-2-4-13(15(11)9-14)10-18-16(20)12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3,(H,18,20)(H,19,21)
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n/an/a 24.0n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50150962
PNG
(CHEMBL3770366)
Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)13-3-1-11(2-4-13)15-9-10-16(23-15)12-5-7-14(8-6-12)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
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n/an/a 24n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50151002
PNG
(CHEMBL3770215)
Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(Br)cc1
Show InChI InChI=1S/C17H13BrN2O.C2H4O2/c18-14-7-5-12(6-8-14)16-10-9-15(21-16)11-1-3-13(4-2-11)17(19)20;1-2(3)4/h1-10H,(H3,19,20);1H3,(H,3,4)
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n/an/a 27n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50150963
PNG
(CHEMBL3770674)
Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)
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n/an/a 28n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413649
PNG
(CHEMBL443636)
Show SMILES CS(=O)(=O)NCCc1cccc2ccccc12
Show InChI InChI=1S/C13H15NO2S/c1-17(15,16)14-10-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14H,9-10H2,1H3
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n/an/a 28.2n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50037241
PNG
(CHEMBL34348 | N-(2-(7-methoxynaphthalen-1-yl)ethyl...)
Show SMILES COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C20H19NO2/c1-23-18-11-10-15-8-5-9-16(19(15)14-18)12-13-21-20(22)17-6-3-2-4-7-17/h2-11,14H,12-13H2,1H3,(H,21,22)
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n/an/a 28.8n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50317139
PNG
(5-(2-(diethylamino)ethylamino)-7-hydroxy-10-methox...)
Show SMILES CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(O)ccc(OC)c31
Show InChI InChI=1S/C21H24N4O3/c1-4-24(5-2)11-10-22-13-6-7-14-19-17(13)21(27)18-15(26)8-9-16(28-3)20(18)25(19)12-23-14/h6-9,12,22,26H,4-5,10-11H2,1-3H3
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n/an/a 31n/an/an/an/an/an/a



the University of Manchester and Manchester Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


Bioorg Med Chem Lett 20: 2832-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.051
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342773
PNG
(CHEMBL457763 | N-(2-(7-sulfamoylnaphthalen-1-yl)et...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C14H16N2O3S/c1-10(17)16-8-7-12-4-2-3-11-5-6-13(9-14(11)12)20(15,18)19/h2-6,9H,7-8H2,1H3,(H,16,17)(H2,15,18,19)
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n/an/a 32n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342773
PNG
(CHEMBL457763 | N-(2-(7-sulfamoylnaphthalen-1-yl)et...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C14H16N2O3S/c1-10(17)16-8-7-12-4-2-3-11-5-6-13(9-14(11)12)20(15,18)19/h2-6,9H,7-8H2,1H3,(H,16,17)(H2,15,18,19)
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n/an/a 32.4n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50388602
PNG
(FURAMIDINE)
Show SMILES NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(N)=N |w:1.0,20.23|
Show InChI InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)
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n/an/a 35n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA


Eur J Med Chem 111: 33-45 (2016)

More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342771
PNG
(CHEMBL456646 | N-(2-(7-(methylsulfinyl)naphthalen-...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(C)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(19(2)18)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 37n/an/an/an/an/an/a



Univ Lille Nord de France

Curated by ChEMBL


Assay Description
Binding affinity to human MT3 receptor


Eur J Med Chem 46: 1622-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.010
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50342771
PNG
(CHEMBL456646 | N-(2-(7-(methylsulfinyl)naphthalen-...)
Show SMILES CC(=O)NCCc1cccc2ccc(cc12)S(C)=O
Show InChI InChI=1S/C15H17NO2S/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(19(2)18)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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n/an/a 37.1n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50413647
PNG
(CHEMBL443429)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C12H13N3O3/c1-8(16)13-5-4-9-7-14-12-3-2-10(15(17)18)6-11(9)12/h2-3,6-7,14H,4-5H2,1H3,(H,13,16)
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n/an/a 41.7n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells


Eur J Med Chem 43: 2861-9 (2008)


Article DOI: 10.1016/j.ejmech.2008.02.012
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50354535
PNG
(CHEMBL1836822)
Show SMILES C[N+](C)([O-])CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C18H18N4O3/c1-22(2,25)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)21(17)10-20-14/h3-6,9-10,19,23H,7-8H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry


J Med Chem 54: 6597-611 (2011)


Article DOI: 10.1021/jm200416e
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 43n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of kinobead binding to NQO2 in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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