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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'nair' and Initial = 'jj'   
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442776
PNG
(CHEMBL2443348)
Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1
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20n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442766
PNG
(CHEMBL2443358)
Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1
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20n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50314498
PNG
(CHEMBL1089299 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r|
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26+,27+,28-/m1/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Bioorg Med Chem Lett 20: 2335-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.157
BindingDB Entry DOI: 10.7270/Q21V5F4M
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300539
PNG
(CHEMBL573430 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r|
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26-,27+,28+/m0/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360383
PNG
(CHEMBL1933700)
Show SMILES O[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C17H17N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16-17,21H,13H2/t16-,17+/m0/s1
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50n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360381
PNG
(CHEMBL1933694)
Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19-/m0/s1
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60n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442767
PNG
(CHEMBL2443357)
Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300543
PNG
(((4S,5S)-5-((1R,2R)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28-,29+,30+/m0/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50314501
PNG
(((4S,5S)-5-((1S,2S)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28+,29+,30-/m1/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Bioorg Med Chem Lett 20: 2335-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.157
BindingDB Entry DOI: 10.7270/Q21V5F4M
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360382
PNG
(CHEMBL1933699)
Show SMILES COCO[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19+/m0/s1
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80n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442777
PNG
(CHEMBL2443365)
Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1
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80n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442770
PNG
(CHEMBL2443354)
Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1
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90n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360380
PNG
(CHEMBL1933693)
Show SMILES O=C(O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H21N3O2/c28-24(21-14-8-3-9-15-21)29-23(20-12-6-2-7-13-20)22(18-27-17-16-25-26-27)19-10-4-1-5-11-19/h1-17,22-23H,18H2/t22-,23-/m0/s1
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100n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442771
PNG
(CHEMBL2443353)
Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1
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110n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442775
PNG
(CHEMBL2443349)
Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1
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111n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442764
PNG
(CHEMBL2443360)
Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
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130n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442768
PNG
(CHEMBL2443356)
Show SMILES COCO[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1
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160n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300538
PNG
(CHEMBL574914 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES CC(C)(C)[Si](C)(C)OC[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
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170n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442773
PNG
(CHEMBL2443351)
Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17-/m0/s1
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170n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442765
PNG
(CHEMBL2443359)
Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
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200n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293601
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23 |r,t:14|
Show InChI InChI=1S/C24H33NO5Si/c1-14(26)29-23-20(30-31(5,6)24(2,3)4)9-15-7-8-25-12-16-10-18-19(28-13-27-18)11-17(16)21(23)22(15)25/h9-11,20-23H,7-8,12-13H2,1-6H3/t20-,21-,22+,23+/m0/s1
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210n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 3233-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.086
BindingDB Entry DOI: 10.7270/Q2X92BBG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442769
PNG
(CHEMBL2443355)
Show SMILES CC(=O)O[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1
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237n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50314499
PNG
(CHEMBL1089300 | tert-butyl(2S,3S)-2-(benzo[d][1,3]...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)OC(C)(C)C)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r|
Show InChI InChI=1S/C29H49NO9Si/c1-27(2,3)39-26(31)30-15-20(19-12-13-21-22(14-19)34-18-33-21)24(35-17-32-9)25-23(37-29(7,8)38-25)16-36-40(10,11)28(4,5)6/h12-14,20,23-25H,15-18H2,1-11H3,(H,30,31)/t20-,23+,24+,25-/m1/s1
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240n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Bioorg Med Chem Lett 20: 2335-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.157
BindingDB Entry DOI: 10.7270/Q21V5F4M
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360384
PNG
(CHEMBL1933701)
Show SMILES CC(=O)O[C@@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19+/m0/s1
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250n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293600
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O |r,t:9|
Show InChI InChI=1S/C22H31NO4Si/c1-22(2,3)28(4,5)27-18-8-13-6-7-23-11-14-9-16-17(26-12-25-16)10-15(14)19(20(13)23)21(18)24/h8-10,18-21,24H,6-7,11-12H2,1-5H3/t18-,19-,20+,21+/m0/s1
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260n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 3233-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.086
BindingDB Entry DOI: 10.7270/Q2X92BBG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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300n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300541
PNG
(CHEMBL583953 | tert-butyl(2R,3R)-2-(benzo[d][1,3]d...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)OC(C)(C)C)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r|
Show InChI InChI=1S/C29H49NO9Si/c1-27(2,3)39-26(31)30-15-20(19-12-13-21-22(14-19)34-18-33-21)24(35-17-32-9)25-23(37-29(7,8)38-25)16-36-40(10,11)28(4,5)6/h12-14,20,23-25H,15-18H2,1-11H3,(H,30,31)/t20-,23-,24+,25+/m0/s1
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320n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442774
PNG
(CHEMBL2443350)
Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17-/m0/s1
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330n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50293601
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23 |r,t:14|
Show InChI InChI=1S/C24H33NO5Si/c1-14(26)29-23-20(30-31(5,6)24(2,3)4)9-15-7-8-25-12-16-10-18-19(28-13-27-18)11-17(16)21(23)22(15)25/h9-11,20-23H,7-8,12-13H2,1-6H3/t20-,21-,22+,23+/m0/s1
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340n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442762
PNG
(CHEMBL2443362)
Show SMILES CC(=O)O[C@H]([C@H](Cn1ccnn1)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1
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350n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50324858
PNG
(1-benzoyl-2-tert-butyldimethylsilyllycorine | CHEM...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)c1ccccc1 |r,t:9|
Show InChI InChI=1S/C29H35NO5Si/c1-29(2,3)36(4,5)35-24-13-19-11-12-30-16-20-14-22-23(33-17-32-22)15-21(20)25(26(19)30)27(24)34-28(31)18-9-7-6-8-10-18/h6-10,13-15,24-27H,11-12,16-17H2,1-5H3/t24-,25-,26+,27+/m0/s1
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390n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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398n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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400n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221063
PNG
((1S,2S,12bS,12cS)-1,2-Diol-2,4,5,7, 12b,12c-hexahy...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23 |r,t:7|
Show InChI InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
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430n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50324859
PNG
(1-benzoyllycorine | CHEMBL1222025)
Show SMILES O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)c1ccccc1 |r,t:2|
Show InChI InChI=1S/C23H21NO5/c25-17-8-14-6-7-24-11-15-9-18-19(28-12-27-18)10-16(15)20(21(14)24)22(17)29-23(26)13-4-2-1-3-5-13/h1-5,8-10,17,20-22,25H,6-7,11-12H2/t17-,20-,21+,22+/m0/s1
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540n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300542
PNG
(CHEMBL583954 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C41H49NO8Si/c1-40(2,3)51(31-18-12-8-13-19-31,32-20-14-9-15-21-32)48-26-36-38(50-41(4,5)49-36)37(47-27-44-6)33(25-42-39(43)29-16-10-7-11-17-29)30-22-23-34-35(24-30)46-28-45-34/h7-24,33,36-38H,25-28H2,1-6H3,(H,42,43)/t33-,36-,37+,38+/m0/s1
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580n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293603
PNG
((2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetra...)
Show SMILES O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O |r,c:2|
Show InChI InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
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630n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Nat Prod 74: 106-8 (2011)


Article DOI: 10.1021/np100657w
BindingDB Entry DOI: 10.7270/Q2N017JZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293603
PNG
((2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetra...)
Show SMILES O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O |r,c:2|
Show InChI InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
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630n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 3233-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.086
BindingDB Entry DOI: 10.7270/Q2X92BBG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442761
PNG
(CHEMBL2443364)
Show SMILES CC(=O)O[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H18BrN3O2/c1-14(24)25-19(16-5-3-2-4-6-16)18(13-23-12-11-21-22-23)15-7-9-17(20)10-8-15/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1
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647n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360378
PNG
(CHEMBL1933690)
Show SMILES COCO[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21N3O2/c1-23-15-24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14-15H2,1H3/t18-,19-/m0/s1
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790n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442772
PNG
(CHEMBL2443352)
Show SMILES O[C@H]([C@@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17-/m0/s1
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820n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50442763
PNG
(CHEMBL2443361)
Show SMILES O[C@H]([C@H](Cn1ccnn1)c1ccc(Br)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
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841n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay


Bioorg Med Chem Lett 23: 6060-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.030
BindingDB Entry DOI: 10.7270/Q2QJ7JQB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50293600
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O |r,t:9|
Show InChI InChI=1S/C22H31NO4Si/c1-22(2,3)28(4,5)27-18-8-13-6-7-23-11-14-9-16-17(26-12-25-16)10-15(14)19(20(13)23)21(18)24/h8-10,18-21,24H,6-7,11-12H2,1-5H3/t18-,19-,20+,21+/m0/s1
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860n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50324860
PNG
(1-benzoyl-2-acetyllycorine | CHEMBL1222026)
Show SMILES CC(=O)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)c1ccccc1 |r,t:5|
Show InChI InChI=1S/C25H23NO6/c1-14(27)31-21-9-16-7-8-26-12-17-10-19-20(30-13-29-19)11-18(17)22(23(16)26)24(21)32-25(28)15-5-3-2-4-6-15/h2-6,9-11,21-24H,7-8,12-13H2,1H3/t21-,22-,23+,24+/m0/s1
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970n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's assay


Bioorg Med Chem Lett 20: 5290-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.130
BindingDB Entry DOI: 10.7270/Q2CN7437
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50360379
PNG
(CHEMBL1933692)
Show SMILES O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2
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1.00E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorome...


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300544
PNG
(((4S,5S)-5-((1R,2R)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COC(C)=O |r|
Show InChI InChI=1S/C27H33NO9/c1-17(29)32-14-23-25(37-27(2,3)36-23)24(35-15-31-4)20(13-28-26(30)18-8-6-5-7-9-18)19-10-11-21-22(12-19)34-16-33-21/h5-12,20,23-25H,13-16H2,1-4H3,(H,28,30)/t20-,23-,24+,25+/m0/s1
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1.01E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50300540
PNG
(CHEMBL577811 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO |r|
Show InChI InChI=1S/C25H31NO8/c1-25(2)33-21(13-27)23(34-25)22(32-14-29-3)18(12-26-24(28)16-7-5-4-6-8-16)17-9-10-19-20(11-17)31-15-30-19/h4-11,18,21-23,27H,12-15H2,1-3H3,(H,26,28)/t18-,21-,22+,23+/m0/s1
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1.55E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Bioorg Med Chem Lett 19: 5607-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.032
BindingDB Entry DOI: 10.7270/Q2CF9Q4D
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50314500
PNG
(CHEMBL1091763 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO |r|
Show InChI InChI=1S/C25H31NO8/c1-25(2)33-21(13-27)23(34-25)22(32-14-29-3)18(12-26-24(28)16-7-5-4-6-8-16)17-9-10-19-20(11-17)31-15-30-19/h4-11,18,21-23,27H,12-15H2,1-3H3,(H,26,28)/t18-,21+,22+,23-/m1/s1
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1.78E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Bioorg Med Chem Lett 20: 2335-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.157
BindingDB Entry DOI: 10.7270/Q21V5F4M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50360379
PNG
(CHEMBL1933692)
Show SMILES O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2
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5.37E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem Lett 22: 718-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.039
BindingDB Entry DOI: 10.7270/Q2PV6KS2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50221063
PNG
((1S,2S,12bS,12cS)-1,2-Diol-2,4,5,7, 12b,12c-hexahy...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23 |r,t:7|
Show InChI InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
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7.60E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 3233-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.086
BindingDB Entry DOI: 10.7270/Q2X92BBG
More data for this
Ligand-Target Pair
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