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Compile Data Set for Download or QSAR

Found 1815 hits with Last Name = 'nelson' and Initial = 'j'   
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
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448757
PNG
(CHEMBL3128025 | US8835445, 18)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448759
PNG
(CHEMBL3128023 | US8835445, 17)
Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00700n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448758
PNG
(CHEMBL3128024)
Show SMILES Cc1cc2nc(-c3ccoc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00800n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448743
PNG
(CHEMBL3128015)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(30.8,-13.77,;31.28,-12.3,;30.26,-11.15,;30.74,-9.7,;29.97,-8.37,;31,-7.23,;30.69,-5.71,;31.73,-4.57,;30.96,-3.22,;29.45,-3.54,;29.28,-5.08,;32.41,-7.85,;33.74,-7.09,;35.08,-7.86,;36.41,-7.08,;37.74,-7.85,;39.08,-7.07,;40.42,-7.84,;39.07,-5.53,;37.73,-4.77,;37.73,-3.23,;36.41,-5.54,;35.07,-4.77,;33.74,-5.55,;32.96,-4.2,;32.25,-9.38,;33.27,-10.52,;32.79,-11.98,;33.82,-13.13,)|
Show InChI InChI=1S/C21H17ClN6S/c1-10-6-15-17(7-11(10)2)28(20(25-15)18-4-3-5-29-18)16-9-14-12(8-13(16)22)19(23)27-21(24)26-14/h3-9H,1-2H3,(H4,23,24,26,27)
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0.0100n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)|
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448740
PNG
(CHEMBL3128018)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(14.61,-27.8,;16.12,-27.49,;16.6,-26.02,;15.58,-24.88,;16.06,-23.42,;15.29,-22.09,;16.32,-20.95,;16,-19.43,;17.05,-18.29,;16.28,-16.94,;14.77,-17.26,;14.6,-18.8,;17.73,-21.57,;19.06,-20.81,;20.39,-21.58,;21.73,-20.8,;23.06,-21.57,;24.4,-20.8,;25.73,-21.56,;24.39,-19.25,;23.05,-18.49,;23.04,-16.95,;21.73,-19.26,;20.39,-18.5,;19.06,-19.27,;18.28,-17.92,;17.56,-23.11,;18.58,-24.25,;18.11,-25.7,;19.14,-26.85,;18.66,-28.31,)|
Show InChI InChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448756
PNG
(CHEMBL3128026 | US8835445, 21)
Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.0120n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448741
PNG
(CHEMBL3128017)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC |(1.21,-27.45,;2.72,-27.14,;3.2,-25.67,;2.17,-24.52,;2.65,-23.07,;1.89,-21.74,;2.92,-20.6,;2.6,-19.08,;3.65,-17.94,;2.88,-16.59,;1.36,-16.91,;1.2,-18.45,;4.32,-21.22,;5.66,-20.46,;6.99,-21.23,;8.33,-20.45,;9.66,-21.22,;11,-20.44,;12.33,-21.21,;10.99,-18.9,;9.65,-18.14,;9.64,-16.6,;8.32,-18.91,;6.99,-18.14,;5.66,-18.92,;4.88,-17.57,;4.16,-22.75,;5.18,-23.89,;4.71,-25.35,;5.74,-26.5,;5.26,-27.96,)|
Show InChI InChI=1S/C21H19N7O2S/c1-10-6-11-12(26-21(23)27-18(11)22)7-14(10)28-15-9-17(30-3)16(29-2)8-13(15)25-19(28)20-24-4-5-31-20/h4-9H,1-3H3,(H4,22,23,26,27)
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0.0190n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448753
PNG
(CHEMBL3127912 | US8835445, 16)
Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.0220n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448738
PNG
(CHEMBL3127909)
Show SMILES COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(42.33,-27.62,;43.83,-27.3,;44.31,-25.84,;43.29,-24.69,;43.77,-23.23,;43,-21.91,;44.03,-20.76,;43.72,-19.25,;44.76,-18.1,;43.99,-16.76,;42.48,-17.08,;42.31,-18.62,;45.44,-21.39,;46.77,-20.63,;48.11,-21.4,;49.44,-20.62,;50.78,-21.39,;52.11,-20.61,;53.45,-21.38,;52.1,-19.06,;50.76,-18.3,;50.76,-16.76,;49.44,-19.08,;48.1,-18.31,;46.77,-19.08,;45.99,-17.74,;45.28,-22.92,;46.3,-24.06,;45.82,-25.52,;46.85,-26.67,;46.38,-28.13,)|
Show InChI InChI=1S/C21H17ClN6O3/c1-29-17-8-13-15(9-18(17)30-2)28(20(25-13)16-4-3-5-31-16)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)
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0.0240n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448751
PNG
(CHEMBL3127914)
Show SMILES Cc1cc2nc(-c3ccncc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)14-5-7-25-8-6-14)15-3-4-16-17(11-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448745
PNG
(CHEMBL3128013 | US8835445, 26)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C |(2.23,-13.87,;2.71,-12.41,;1.68,-11.26,;2.16,-9.8,;1.4,-8.48,;2.43,-7.33,;2.11,-5.82,;3.16,-4.67,;2.39,-3.33,;.87,-3.65,;.71,-5.19,;3.83,-7.96,;5.17,-7.2,;6.5,-7.97,;7.83,-7.19,;9.17,-7.96,;10.5,-7.18,;11.84,-7.95,;10.5,-5.63,;9.16,-4.87,;9.15,-3.33,;7.83,-5.65,;6.5,-4.88,;5.17,-5.65,;4.4,-4.32,;3.67,-9.49,;4.69,-10.63,;4.22,-12.09,;5.25,-13.24,)|
Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)
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0.0300n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448739
PNG
(CHEMBL3128019)
Show SMILES COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(28.58,-28.03,;30.09,-27.71,;30.57,-26.25,;29.54,-25.1,;30.02,-23.64,;29.25,-22.31,;30.29,-21.17,;29.97,-19.66,;31.02,-18.51,;30.25,-17.17,;28.73,-17.48,;28.57,-19.02,;31.69,-21.8,;33.03,-21.03,;34.36,-21.81,;35.69,-21.03,;37.03,-21.79,;38.36,-21.02,;39.7,-21.78,;38.35,-19.47,;37.02,-18.71,;37.01,-17.17,;35.69,-19.48,;34.36,-18.72,;33.03,-19.49,;32.25,-18.14,;31.53,-23.33,;32.55,-24.47,;32.08,-25.93,;33.11,-27.07,;32.63,-28.54,)|
Show InChI InChI=1S/C21H17ClN6O2S/c1-29-16-8-13-15(9-17(16)30-2)28(20(25-13)18-4-3-5-31-18)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)
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0.0480n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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0.0800n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448760
PNG
(CHEMBL3128022)
Show SMILES Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.0960n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (Matrix metalloproteinase-9)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448749
PNG
(CHEMBL3127916 | US8835445, 15)
Show SMILES Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H20N6/c1-10-7-16-17(8-11(10)2)26(19(23-16)12-3-4-12)13-5-6-14-15(9-13)24-20(22)25-18(14)21/h5-9,12H,3-4H2,1-2H3,(H4,21,22,24,25)
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0.140n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448742
PNG
(CHEMBL3128016)
Show SMILES COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
Show InChI InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.160n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081112
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol...)
Show SMILES O=c1[nH]c2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C16H17N3O2/c20-16-18-13-7-4-8-14(15(13)19-16)21-10-9-17-11-12-5-2-1-3-6-12/h1-8,17H,9-11H2,(H2,18,19,20)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081110
PNG
(Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yl...)
Show SMILES FC(F)(F)c1nc2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C17H16F3N3O/c18-17(19,20)16-22-13-7-4-8-14(15(13)23-16)24-10-9-21-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H,22,23)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50081108
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol...)
Show SMILES S=c1[nH]c2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C16H17N3OS/c21-16-18-13-7-4-8-14(15(13)19-16)20-10-9-17-11-12-5-2-1-3-6-12/h1-8,17H,9-11H2,(H2,18,19,21)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448746
PNG
(CHEMBL3127919)
Show SMILES Cc1cc2nc(C3CCCO3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H22N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h5-6,8-10,18H,3-4,7H2,1-2H3,(H4,22,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081107
PNG
(4-(2-Benzylamino-ethoxy)-6-chloro-1,3-dihydro-benz...)
Show SMILES Clc1cc(OCCNCc2ccccc2)c2[nH]c(=S)[nH]c2c1
Show InChI InChI=1S/C16H16ClN3OS/c17-12-8-13-15(20-16(22)19-13)14(9-12)21-7-6-18-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H2,19,20,22)
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0.210n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50077578
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-indol-2-one |...)
Show SMILES O=C1Cc2c(N1)cccc2OCCNCc1ccccc1
Show InChI InChI=1S/C17H18N2O2/c20-17-11-14-15(19-17)7-4-8-16(14)21-10-9-18-12-13-5-2-1-3-6-13/h1-8,18H,9-12H2,(H,19,20)
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0.210n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081106
PNG
(4-(2-Benzylamino-ethoxy)-6-chloro-1,3-dihydro-benz...)
Show SMILES Clc1cc(OCCNCc2ccccc2)c2[nH]c(=O)[nH]c2c1
Show InChI InChI=1S/C16H16ClN3O2/c17-12-8-13-15(20-16(21)19-13)14(9-12)22-7-6-18-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H2,19,20,21)
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0.25n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448752
PNG
(CHEMBL3127913)
Show SMILES Cc1cc2nc(-c3cccnc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-8-18-19(9-13(12)2)29(21(26-18)14-4-3-7-25-11-14)15-5-6-16-17(10-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.260n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448750
PNG
(CHEMBL3127915)
Show SMILES COc1ccc(cc1)-c1nc2cc(C)c(C)cc2n1-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C24H22N6O/c1-13-10-20-21(11-14(13)2)30(23(27-20)15-4-7-17(31-3)8-5-15)16-6-9-18-19(12-16)28-24(26)29-22(18)25/h4-12H,1-3H3,(H4,25,26,28,29)
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0.340n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50228318
PNG
(CHEMBL279807)
Show SMILES [H][C@]12CCCN([C@]1([H])C[C@]1([H])N(CCc3cc(OC)ccc13)C2)S(C)(=O)=O
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0.355n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448737
PNG
(CHEMBL3127910)
Show SMILES COc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
Show InChI InChI=1S/C22H19N7O2/c1-30-18-10-16-17(11-19(18)31-2)29(21(26-16)14-5-3-4-8-25-14)12-6-7-13-15(9-12)27-22(24)28-20(13)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.360n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229080
PNG
(CHEMBL349665)
Show SMILES [H][C@]12CCCN([C@@]1([H])C[C@]1([H])N(CCc3ccccc13)C2)S(=O)(=O)c1ccc(OC)cc1
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0.457n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50071855
PNG
(4-(4-Benzyl-piperazin-1-yl)-2-trifluoromethyl-1H-b...)
Show SMILES FC(F)(F)c1nc2c(cccc2[nH]1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H19F3N4/c20-19(21,22)18-23-15-7-4-8-16(17(15)24-18)26-11-9-25(10-12-26)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,23,24)
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0.510n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratory

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]-quinpirole


Bioorg Med Chem Lett 8: 2675-80 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K0X
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50071856
PNG
(4-(4-Benzyl-piperazin-1-yl)-1,3-dihydro-indol-2-on...)
Show SMILES O=C1Cc2c(N1)cccc2N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H21N3O/c23-19-13-16-17(20-19)7-4-8-18(16)22-11-9-21(10-12-22)14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,20,23)
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0.560n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratory

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist state using [3H]-quinpirole


Bioorg Med Chem Lett 8: 2675-80 (1999)


BindingDB Entry DOI: 10.7270/Q2C53K0X
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448748
PNG
(CHEMBL3127917 | US8835445, 19)
Show SMILES Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H23N7O/c1-12-9-17-18(10-13(12)2)28(21(25-17)27-5-7-29-8-6-27)14-3-4-15-16(11-14)24-20(23)26-19(15)22/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26)
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0.600n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229162
PNG
(CHEMBL349747)
Show SMILES [H][C@]12CCCN([C@@]1([H])C[C@]1([H])N(CCc3cc(OC)ccc13)C2)S(=O)(=O)CCOC
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0.603n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229147
PNG
(CHEMBL348793)
Show SMILES [H][C@]12CCCN([C@]1([H])C[C@]1([H])N(CCc3cc4OCOc4cc13)C2)S(C)(=O)=O
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0.646n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229143
PNG
(CHEMBL162971)
Show SMILES [H][C@]12CCCN([C@@]1([H])C[C@]1([H])N(CCc3cc4OCOc4cc13)C2)S(C)(=O)=O
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0.661n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229179
PNG
(DELEQUAMINE | Delequamine)
Show SMILES [H][C@]12CCCN([C@@]1([H])C[C@]1([H])N(CCc3cc(OC)ccc13)C2)S(C)(=O)=O
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0.661n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50229152
PNG
(CHEMBL349004)
Show SMILES [H][C@]12CCCN([C@@]1([H])C[C@]1([H])N(CCc3cc(C)ccc13)C2)S(C)(=O)=O
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0.708n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL




J Med Chem 34: 705-17 (1991)


BindingDB Entry DOI: 10.7270/Q2MW2KBF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50081105
PNG
(Benzyl-[2-(6-chloro-2-trifluoromethyl-1H-benzoimid...)
Show SMILES FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
Show InChI InChI=1S/C17H15ClF3N3O/c18-12-8-13-15(24-16(23-13)17(19,20)21)14(9-12)25-7-6-22-10-11-4-2-1-3-5-11/h1-5,8-9,22H,6-7,10H2,(H,23,24)
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0.710n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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0.870n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (Matrix metalloproteinase-1)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50102630
PNG
(11-Isobutyl-3-methyl-2,10-dioxo-1-oxa-3,9-diaza-cy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C20H36N4O6/c1-13(2)12-15-14(18(26)23-29)8-7-11-30-20(28)24(4)10-6-5-9-16(19(27)21-3)22-17(15)25/h13-16,29H,5-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t14-,15+,16-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-9.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50091825
PNG
(8,9-Dichloro-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,...)
Show SMILES Clc1cc2NCC3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H13Cl2N3/c12-8-3-10-11(4-9(8)13)16-2-1-14-5-7(16)6-15-10/h3-4,7,14-15H,1-2,5-6H2
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1n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Binding affinity using [125I]-DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 10: 1991-4 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BMP
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50076995
PNG
((6S,9R,10S)-10-Hydroxycarbamoyl-9-isobutyl-6-methy...)
Show SMILES CNC(=O)[C@@H]1CCCCN(CCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
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